REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hzt_1_A DATA FIRST_RESID 73 DATA SEQUENCE SDRYQRVKKL GSGAYGEVLL CKDKLTGAER AIKIIKKSSV TTTSNSGALL DATA SEQUENCE DEVAVLKQLD HPNIMKLYEF FEDKRNYYLV MEVYRGGELF DEIILRQKFS DATA SEQUENCE EVDAAVIMKQ VLSGTTYLHK HNIVHRDLKP ENLLLESKSR DALIKIVDFG DATA SEQUENCE LSAHFEVXXX XXXXXGTAYY IAPEVLRKKY DEKCDVWSCG VILYILLCGY DATA SEQUENCE PPFGGQTDQE ILKRVEKGKF SFDPPDWTQV SDEAKQLVKL MLTYEPSKRI DATA SEQUENCE SAEEALNHPW IVKFCSQXXX XVGKHALTGA LGNMKKFQSS QKLAQAAMLF DATA SEQUENCE MGSKLTTLEE TKELTQIFRQ LDNNGDGQLD RKELIEGYRK LMQWXXXXXX DATA SEQUENCE XXXSSQIEAE VDHILQSVDF XRNGYIEYSE FVTVCMDKQL LLSRERLLAA DATA SEQUENCE FQQFDSDGSG KITNEELGRL FGVTEXXXXX XXXXXXXXXX XXXGEVDFEE DATA SEQUENCE FVEMMQKICD V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.560 174.600 -0.067 0.000 1.055 73 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 73 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 74 D N -0.872 119.477 120.400 -0.086 0.000 3.236 74 D HA 0.381 5.046 4.640 0.042 0.000 0.325 74 D C 0.471 176.651 176.300 -0.201 0.000 1.352 74 D CA -0.490 53.423 54.000 -0.144 0.000 0.979 74 D CB 0.054 40.789 40.800 -0.109 0.000 1.410 74 D HN 0.005 nan 8.370 nan 0.000 0.588 75 R N -1.603 118.697 120.500 -0.333 0.000 2.279 75 R HA 0.191 4.556 4.340 0.042 0.000 0.195 75 R C -0.326 175.593 176.300 -0.636 0.000 0.905 75 R CA 0.059 55.820 56.100 -0.564 0.000 1.044 75 R CB 0.247 30.023 30.300 -0.873 0.000 1.056 75 R HN 0.348 nan 8.270 nan 0.000 0.535 76 Y N 0.585 120.863 120.300 -0.038 0.000 2.409 76 Y HA 0.345 4.920 4.550 0.042 0.000 0.339 76 Y C -0.315 175.583 175.900 -0.004 0.000 1.033 76 Y CA -0.871 57.224 58.100 -0.008 0.000 1.094 76 Y CB 1.527 39.998 38.460 0.019 0.000 1.210 76 Y HN -0.102 nan 8.280 nan 0.000 0.456 77 Q N 3.987 123.879 119.800 0.155 0.000 2.348 77 Q HA 0.298 4.663 4.340 0.042 0.000 0.265 77 Q C -0.540 175.517 176.000 0.095 0.000 0.998 77 Q CA -0.975 54.885 55.803 0.094 0.000 0.831 77 Q CB 1.124 29.895 28.738 0.055 0.000 1.251 77 Q HN 0.815 nan 8.270 nan 0.000 0.456 78 R N 3.096 123.646 120.500 0.083 0.000 2.502 78 R HA 0.025 4.390 4.340 0.042 0.000 0.292 78 R C -0.105 176.226 176.300 0.051 0.000 0.998 78 R CA 0.194 56.332 56.100 0.064 0.000 1.056 78 R CB 0.565 30.903 30.300 0.063 0.000 0.939 78 R HN 0.609 nan 8.270 nan 0.000 0.411 79 V N 4.515 124.453 119.914 0.039 0.000 2.743 79 V HA 0.088 4.233 4.120 0.042 0.000 0.237 79 V C 0.073 176.185 176.094 0.031 0.000 1.113 79 V CA 1.375 63.694 62.300 0.033 0.000 1.141 79 V CB -0.083 31.755 31.823 0.025 0.000 0.873 79 V HN 0.922 nan 8.190 nan 0.000 0.486 80 K N -0.185 120.229 120.400 0.024 0.000 2.658 80 K HA 0.392 4.737 4.320 0.042 0.000 0.293 80 K C -1.097 175.510 176.600 0.012 0.000 1.026 80 K CA -0.896 55.405 56.287 0.022 0.000 0.871 80 K CB 1.773 34.287 32.500 0.022 0.000 1.524 80 K HN -0.076 nan 8.250 nan 0.000 0.400 81 K N 1.381 121.788 120.400 0.011 0.000 2.322 81 K HA 0.179 4.524 4.320 0.042 0.000 0.283 81 K C 0.165 176.765 176.600 0.000 0.000 1.042 81 K CA -0.287 56.001 56.287 0.001 0.000 0.958 81 K CB 0.496 32.996 32.500 0.001 0.000 0.984 81 K HN 0.657 nan 8.250 nan 0.000 0.473 82 L N 2.694 123.912 121.223 -0.009 0.000 2.202 82 L HA 0.219 4.584 4.340 0.042 0.000 0.205 82 L C 1.184 178.052 176.870 -0.004 0.000 1.083 82 L CA 0.792 55.627 54.840 -0.007 0.000 0.790 82 L CB 0.128 42.176 42.059 -0.019 0.000 0.942 82 L HN 1.026 nan 8.230 nan 0.000 0.452 83 G N -1.639 107.155 108.800 -0.011 0.000 2.398 83 G HA2 0.125 4.110 3.960 0.042 0.000 0.251 83 G HA3 0.125 4.110 3.960 0.042 0.000 0.251 83 G C -1.475 173.412 174.900 -0.021 0.000 1.277 83 G CA -0.443 44.651 45.100 -0.010 0.000 0.927 83 G HN -0.100 nan 8.290 nan 0.000 0.477 84 S N -1.025 114.660 115.700 -0.023 0.000 2.566 84 S HA 0.896 5.391 4.470 0.042 0.000 0.298 84 S C 0.220 174.796 174.600 -0.040 0.000 1.083 84 S CA 0.075 58.254 58.200 -0.035 0.000 0.978 84 S CB 1.639 64.817 63.200 -0.036 0.000 1.073 84 S HN 1.619 nan 8.310 nan 0.000 0.491 85 G N 0.073 108.840 108.800 -0.054 0.000 2.766 85 G HA2 0.679 4.664 3.960 0.042 0.000 0.288 85 G HA3 0.679 4.664 3.960 0.042 0.000 0.288 85 G C -0.928 173.904 174.900 -0.113 0.000 1.408 85 G CA -0.658 44.402 45.100 -0.066 0.000 0.852 85 G HN 0.938 nan 8.290 nan 0.000 0.487 86 A N -0.962 121.753 122.820 -0.175 0.000 2.566 86 A HA 0.438 4.783 4.320 0.042 0.000 0.245 86 A C 0.446 177.837 177.584 -0.322 0.000 1.056 86 A CA 1.315 53.095 52.037 -0.428 0.000 0.757 86 A CB -1.020 17.646 19.000 -0.556 0.000 0.979 86 A HN 1.634 nan 8.150 nan 0.000 0.508 87 Y N -0.331 119.942 120.300 -0.045 0.000 4.539 87 Y HA -0.280 4.296 4.550 0.043 0.000 0.310 87 Y C 1.008 176.832 175.900 -0.126 0.000 1.063 87 Y CA 1.336 59.379 58.100 -0.096 0.000 1.767 87 Y CB -1.659 36.721 38.460 -0.133 0.000 0.963 87 Y HN 1.610 nan 8.280 nan 0.000 0.425 88 G N -0.008 108.789 108.800 -0.004 0.000 2.441 88 G HA2 0.474 4.459 3.960 0.042 0.000 0.294 88 G HA3 0.474 4.459 3.960 0.042 0.000 0.294 88 G C -1.412 173.455 174.900 -0.055 0.000 1.393 88 G CA -0.512 44.560 45.100 -0.046 0.000 0.796 88 G HN 0.316 nan 8.290 nan 0.000 0.494 89 E N -0.940 119.222 120.200 -0.063 0.000 2.373 89 E HA 0.525 4.900 4.350 0.042 0.000 0.263 89 E C -0.857 175.711 176.600 -0.053 0.000 1.073 89 E CA -0.641 55.727 56.400 -0.054 0.000 0.894 89 E CB 1.845 31.515 29.700 -0.050 0.000 1.008 89 E HN 0.215 nan 8.360 nan 0.000 0.420 90 V N 4.170 124.057 119.914 -0.045 0.000 2.357 90 V HA 0.283 4.428 4.120 0.042 0.000 0.284 90 V C -0.103 175.966 176.094 -0.041 0.000 1.018 90 V CA -0.684 61.587 62.300 -0.049 0.000 0.841 90 V CB 0.804 32.598 31.823 -0.048 0.000 0.991 90 V HN 0.587 nan 8.190 nan 0.000 0.437 91 L N 5.020 126.216 121.223 -0.045 0.000 2.325 91 L HA 0.560 4.925 4.340 0.042 0.000 0.278 91 L C -0.424 176.418 176.870 -0.047 0.000 1.023 91 L CA -0.890 53.931 54.840 -0.032 0.000 0.811 91 L CB 1.886 43.937 42.059 -0.014 0.000 1.249 91 L HN 0.464 nan 8.230 nan 0.000 0.431 92 L N 2.875 124.079 121.223 -0.032 0.000 2.361 92 L HA 0.344 4.709 4.340 0.042 0.000 0.278 92 L C -0.641 176.220 176.870 -0.015 0.000 1.113 92 L CA 0.509 55.328 54.840 -0.035 0.000 0.849 92 L CB 0.469 42.516 42.059 -0.021 0.000 1.155 92 L HN 0.630 nan 8.230 nan 0.000 0.452 93 C N 3.979 123.267 119.300 -0.021 0.000 2.802 93 C HA 0.520 5.005 4.460 0.042 0.000 0.307 93 C C -0.228 174.798 174.990 0.060 0.000 1.222 93 C CA -1.201 57.834 59.018 0.028 0.000 1.580 93 C CB 1.963 29.719 27.740 0.026 0.000 2.119 93 C HN 0.821 nan 8.230 nan 0.000 0.479 94 K N 1.299 121.760 120.400 0.101 0.000 2.185 94 K HA 0.264 4.609 4.320 0.042 0.000 0.269 94 K C -0.653 176.053 176.600 0.177 0.000 0.987 94 K CA -0.158 56.190 56.287 0.101 0.000 0.865 94 K CB 0.652 33.188 32.500 0.059 0.000 1.090 94 K HN 0.741 nan 8.250 nan 0.000 0.450 95 D N 4.020 124.528 120.400 0.179 0.000 2.352 95 D HA 0.044 4.710 4.640 0.042 0.000 0.245 95 D C 0.337 176.628 176.300 -0.014 0.000 1.224 95 D CA 0.255 54.326 54.000 0.119 0.000 0.879 95 D CB 0.936 41.836 40.800 0.167 0.000 1.057 95 D HN 0.504 nan 8.370 nan 0.000 0.491 96 K N 2.790 123.135 120.400 -0.092 0.000 2.218 96 K HA -0.124 4.222 4.320 0.042 0.000 0.205 96 K C 1.829 178.386 176.600 -0.072 0.000 1.046 96 K CA 0.849 57.089 56.287 -0.077 0.000 0.933 96 K CB 0.264 32.703 32.500 -0.102 0.000 0.728 96 K HN 0.486 nan 8.250 nan 0.000 0.454 97 L N 0.147 121.311 121.223 -0.097 0.000 1.973 97 L HA -0.173 4.192 4.340 0.042 0.000 0.208 97 L C 2.562 179.418 176.870 -0.024 0.000 1.073 97 L CA 1.947 56.748 54.840 -0.065 0.000 0.746 97 L CB -0.849 41.165 42.059 -0.075 0.000 0.891 97 L HN 0.349 nan 8.230 nan 0.000 0.433 98 T N -4.202 110.350 114.554 -0.003 0.000 3.044 98 T HA 0.264 4.639 4.350 0.042 0.000 0.250 98 T C 1.392 176.104 174.700 0.021 0.000 1.081 98 T CA 0.459 62.569 62.100 0.018 0.000 1.040 98 T CB 0.768 69.661 68.868 0.041 0.000 0.962 98 T HN 0.541 nan 8.240 nan 0.000 0.506 99 G N 1.453 110.264 108.800 0.018 0.000 2.179 99 G HA2 -0.078 3.907 3.960 0.042 0.000 0.260 99 G HA3 -0.078 3.907 3.960 0.042 0.000 0.260 99 G C 0.322 175.242 174.900 0.032 0.000 0.977 99 G CA -0.071 45.042 45.100 0.022 0.000 0.641 99 G HN 1.180 nan 8.290 nan 0.000 0.533 100 A N 0.134 122.980 122.820 0.043 0.000 2.371 100 A HA 0.612 4.957 4.320 0.042 0.000 0.257 100 A C 0.464 178.067 177.584 0.032 0.000 1.089 100 A CA 0.061 52.122 52.037 0.039 0.000 0.794 100 A CB 0.347 19.379 19.000 0.053 0.000 1.029 100 A HN 0.488 nan 8.150 nan 0.000 0.488 101 E N 1.329 121.530 120.200 0.001 0.000 2.301 101 E HA 0.443 4.818 4.350 0.042 0.000 0.275 101 E C -0.488 176.060 176.600 -0.086 0.000 1.030 101 E CA -0.519 55.869 56.400 -0.021 0.000 0.852 101 E CB 0.905 30.589 29.700 -0.026 0.000 1.060 101 E HN 0.465 nan 8.360 nan 0.000 0.401 102 R N 0.452 120.887 120.500 -0.108 0.000 2.795 102 R HA 0.556 4.921 4.340 0.042 0.000 0.275 102 R C -1.063 175.117 176.300 -0.200 0.000 0.981 102 R CA -1.053 54.917 56.100 -0.216 0.000 0.917 102 R CB 1.939 32.085 30.300 -0.256 0.000 1.202 102 R HN 0.565 nan 8.270 nan 0.000 0.469 103 A N 3.046 125.724 122.820 -0.237 0.000 2.260 103 A HA 0.618 4.963 4.320 0.042 0.000 0.308 103 A C -0.121 177.353 177.584 -0.184 0.000 1.254 103 A CA -0.512 51.415 52.037 -0.184 0.000 0.874 103 A CB 0.157 19.046 19.000 -0.185 0.000 1.153 103 A HN 0.588 nan 8.150 nan 0.000 0.527 104 I N 2.744 123.222 120.570 -0.155 0.000 2.382 104 I HA 0.292 4.487 4.170 0.042 0.000 0.286 104 I C 0.160 176.219 176.117 -0.097 0.000 1.002 104 I CA -0.511 60.697 61.300 -0.154 0.000 1.135 104 I CB 1.817 39.703 38.000 -0.190 0.000 1.288 104 I HN 0.676 nan 8.210 nan 0.000 0.448 105 K N 7.478 127.823 120.400 -0.091 0.000 2.201 105 K HA 0.568 4.913 4.320 0.042 0.000 0.278 105 K C -1.011 175.521 176.600 -0.113 0.000 1.027 105 K CA -0.418 55.822 56.287 -0.079 0.000 0.909 105 K CB 1.015 33.482 32.500 -0.054 0.000 1.062 105 K HN 0.562 nan 8.250 nan 0.000 0.465 106 I N 6.385 126.875 120.570 -0.132 0.000 2.355 106 I HA 0.265 4.460 4.170 0.042 0.000 0.288 106 I C -0.304 175.684 176.117 -0.215 0.000 0.999 106 I CA -0.657 60.492 61.300 -0.251 0.000 1.163 106 I CB 1.385 39.252 38.000 -0.221 0.000 1.316 106 I HN 0.469 nan 8.210 nan 0.000 0.454 107 I N 6.918 127.345 120.570 -0.238 0.000 2.306 107 I HA 0.228 4.423 4.170 0.042 0.000 0.288 107 I C 0.110 176.098 176.117 -0.216 0.000 1.036 107 I CA -0.711 60.480 61.300 -0.180 0.000 1.221 107 I CB 0.415 38.302 38.000 -0.188 0.000 1.385 107 I HN 0.453 nan 8.210 nan 0.000 0.472 108 K N 6.362 126.640 120.400 -0.205 0.000 2.412 108 K HA 0.067 4.412 4.320 0.042 0.000 0.284 108 K C 0.814 177.309 176.600 -0.176 0.000 1.046 108 K CA -0.061 56.105 56.287 -0.201 0.000 0.999 108 K CB 0.862 33.269 32.500 -0.156 0.000 0.941 108 K HN 0.467 nan 8.250 nan 0.000 0.474 109 K N 0.992 121.271 120.400 -0.202 0.000 2.209 109 K HA -0.165 4.181 4.320 0.042 0.000 0.204 109 K C 2.030 178.580 176.600 -0.083 0.000 1.048 109 K CA 1.722 57.922 56.287 -0.146 0.000 0.940 109 K CB 0.010 32.378 32.500 -0.220 0.000 0.729 109 K HN 0.631 nan 8.250 nan 0.000 0.451 110 S N 0.553 116.198 115.700 -0.091 0.000 2.423 110 S HA -0.116 4.379 4.470 0.042 0.000 0.231 110 S C 1.909 176.477 174.600 -0.053 0.000 1.014 110 S CA 1.285 59.447 58.200 -0.063 0.000 0.965 110 S CB -0.249 62.910 63.200 -0.069 0.000 0.785 110 S HN 0.284 nan 8.310 nan 0.000 0.495 111 S N 0.904 116.561 115.700 -0.071 0.000 2.603 111 S HA 0.295 4.790 4.470 0.042 0.000 0.220 111 S C 0.515 175.093 174.600 -0.036 0.000 0.967 111 S CA -0.047 58.119 58.200 -0.056 0.000 0.920 111 S CB -0.679 62.480 63.200 -0.069 0.000 0.773 111 S HN 0.824 nan 8.310 nan 0.000 0.529 112 V N -2.088 117.798 119.914 -0.046 0.000 2.876 112 V HA 0.721 4.866 4.120 0.042 0.000 0.312 112 V C -0.616 175.516 176.094 0.063 0.000 1.085 112 V CA -0.732 61.560 62.300 -0.013 0.000 0.945 112 V CB 1.438 33.137 31.823 -0.206 0.000 1.017 112 V HN 0.094 nan 8.190 nan 0.000 0.428 113 T N 2.745 117.365 114.554 0.110 0.000 2.795 113 T HA 0.530 4.905 4.350 0.042 0.000 0.282 113 T C 0.325 175.137 174.700 0.186 0.000 0.980 113 T CA 0.039 62.211 62.100 0.121 0.000 1.012 113 T CB 0.965 69.883 68.868 0.084 0.000 0.936 113 T HN 1.178 nan 8.240 nan 0.000 0.457 114 T N -0.004 114.659 114.554 0.182 0.000 2.761 114 T HA 0.282 4.658 4.350 0.042 0.000 0.296 114 T C 1.300 176.041 174.700 0.069 0.000 0.934 114 T CA -0.709 61.489 62.100 0.163 0.000 1.091 114 T CB 0.624 69.593 68.868 0.167 0.000 0.896 114 T HN 0.627 nan 8.240 nan 0.000 0.515 115 T N -0.055 114.510 114.554 0.017 0.000 3.069 115 T HA 0.266 4.641 4.350 0.042 0.000 0.252 115 T C 1.095 175.774 174.700 -0.034 0.000 1.053 115 T CA 0.122 62.215 62.100 -0.012 0.000 0.964 115 T CB -0.148 68.701 68.868 -0.031 0.000 1.005 115 T HN 0.756 nan 8.240 nan 0.000 0.532 116 S N 1.612 117.301 115.700 -0.018 0.000 4.094 116 S HA 0.674 5.170 4.470 0.042 0.000 0.236 116 S C -0.726 173.885 174.600 0.018 0.000 1.056 116 S CA -0.491 57.714 58.200 0.009 0.000 1.564 116 S CB 0.580 63.839 63.200 0.098 0.000 1.097 116 S HN 0.623 nan 8.310 nan 0.000 0.734 117 N N -0.730 117.982 118.700 0.019 0.000 2.774 117 N HA 0.436 5.201 4.740 0.042 0.000 0.264 117 N C 0.466 175.967 175.510 -0.014 0.000 1.415 117 N CA -0.184 52.873 53.050 0.011 0.000 0.815 117 N CB 1.140 39.633 38.487 0.011 0.000 1.514 117 N HN 0.531 nan 8.380 nan 0.000 0.523 118 S N -1.423 114.283 115.700 0.011 0.000 2.399 118 S HA -0.052 4.443 4.470 0.042 0.000 0.231 118 S C 1.751 176.331 174.600 -0.035 0.000 1.022 118 S CA 1.190 59.398 58.200 0.013 0.000 0.983 118 S CB -1.325 61.914 63.200 0.064 0.000 0.803 118 S HN 0.759 nan 8.310 nan 0.000 0.480 119 G N 1.335 110.118 108.800 -0.029 0.000 2.394 119 G HA2 0.151 4.137 3.960 0.042 0.000 0.214 119 G HA3 0.151 4.137 3.960 0.042 0.000 0.214 119 G C 1.726 176.575 174.900 -0.085 0.000 1.176 119 G CA 0.728 45.803 45.100 -0.041 0.000 0.786 119 G HN 0.784 nan 8.290 nan 0.000 0.533 120 A N 0.599 123.371 122.820 -0.079 0.000 1.883 120 A HA 0.006 4.351 4.320 0.042 0.000 0.217 120 A C 2.369 179.737 177.584 -0.360 0.000 1.186 120 A CA 1.807 53.794 52.037 -0.084 0.000 0.624 120 A CB -0.536 18.492 19.000 0.047 0.000 0.822 120 A HN 0.485 nan 8.150 nan 0.000 0.444 121 L N -0.038 120.861 121.223 -0.540 0.000 1.989 121 L HA -0.130 4.235 4.340 0.042 0.000 0.211 121 L C 2.258 178.763 176.870 -0.607 0.000 1.071 121 L CA 1.932 56.223 54.840 -0.915 0.000 0.749 121 L CB -0.560 41.135 42.059 -0.607 0.000 0.890 121 L HN 0.406 nan 8.230 nan 0.000 0.431 122 L N -0.566 120.452 121.223 -0.342 0.000 2.191 122 L HA -0.178 4.187 4.340 0.042 0.000 0.212 122 L C 2.207 178.947 176.870 -0.216 0.000 1.103 122 L CA 1.257 55.943 54.840 -0.258 0.000 0.769 122 L CB -0.827 41.177 42.059 -0.092 0.000 0.908 122 L HN 0.392 nan 8.230 nan 0.000 0.438 123 D N 0.440 120.725 120.400 -0.192 0.000 2.097 123 D HA -0.251 4.414 4.640 0.042 0.000 0.195 123 D C 2.114 178.337 176.300 -0.129 0.000 0.989 123 D CA 1.316 55.243 54.000 -0.122 0.000 0.827 123 D CB 0.187 40.939 40.800 -0.080 0.000 0.966 123 D HN 0.301 nan 8.370 nan 0.000 0.456 124 E N -0.491 119.593 120.200 -0.194 0.000 2.077 124 E HA -0.152 4.223 4.350 0.042 0.000 0.193 124 E C 2.090 178.594 176.600 -0.160 0.000 0.989 124 E CA 1.010 57.330 56.400 -0.133 0.000 0.800 124 E CB 0.021 29.662 29.700 -0.099 0.000 0.746 124 E HN 0.120 nan 8.360 nan 0.000 0.452 125 V N 1.171 120.900 119.914 -0.308 0.000 2.332 125 V HA -0.310 3.835 4.120 0.042 0.000 0.248 125 V C 2.424 178.432 176.094 -0.143 0.000 1.055 125 V CA 1.899 63.991 62.300 -0.347 0.000 1.038 125 V CB -0.789 30.596 31.823 -0.730 0.000 0.651 125 V HN 0.491 nan 8.190 nan 0.000 0.450 126 A N -0.364 122.395 122.820 -0.101 0.000 1.930 126 A HA -0.135 4.210 4.320 0.042 0.000 0.217 126 A C 2.363 179.957 177.584 0.016 0.000 1.175 126 A CA 1.932 53.956 52.037 -0.021 0.000 0.627 126 A CB -0.574 18.416 19.000 -0.016 0.000 0.815 126 A HN 0.358 nan 8.150 nan 0.000 0.443 127 V N 0.271 120.193 119.914 0.013 0.000 2.295 127 V HA -0.259 3.886 4.120 0.042 0.000 0.246 127 V C 2.543 178.683 176.094 0.076 0.000 1.049 127 V CA 1.894 64.228 62.300 0.056 0.000 1.024 127 V CB -0.881 30.978 31.823 0.060 0.000 0.648 127 V HN 0.567 nan 8.190 nan 0.000 0.447 128 L N -0.456 120.812 121.223 0.076 0.000 2.079 128 L HA -0.221 4.144 4.340 0.042 0.000 0.210 128 L C 2.561 179.519 176.870 0.146 0.000 1.081 128 L CA 1.739 56.666 54.840 0.146 0.000 0.752 128 L CB -0.629 41.503 42.059 0.121 0.000 0.896 128 L HN 0.290 nan 8.230 nan 0.000 0.433 129 K N -0.436 120.026 120.400 0.103 0.000 2.283 129 K HA -0.161 4.184 4.320 0.042 0.000 0.202 129 K C 1.976 178.636 176.600 0.100 0.000 1.048 129 K CA 0.931 57.285 56.287 0.112 0.000 0.948 129 K CB 0.020 32.578 32.500 0.097 0.000 0.742 129 K HN 0.380 nan 8.250 nan 0.000 0.458 130 Q N 0.243 120.100 119.800 0.095 0.000 2.392 130 Q HA 0.115 4.480 4.340 0.042 0.000 0.203 130 Q C -0.292 175.772 176.000 0.106 0.000 0.917 130 Q CA -0.082 55.778 55.803 0.095 0.000 0.939 130 Q CB 0.336 29.134 28.738 0.100 0.000 1.063 130 Q HN 0.265 nan 8.270 nan 0.000 0.516 131 L N 1.962 123.255 121.223 0.117 0.000 2.500 131 L HA 0.057 4.422 4.340 0.042 0.000 0.272 131 L C -0.147 176.818 176.870 0.159 0.000 1.149 131 L CA 0.182 55.126 54.840 0.172 0.000 0.897 131 L CB 0.164 42.346 42.059 0.205 0.000 1.178 131 L HN -0.074 nan 8.230 nan 0.000 0.473 132 D N 3.244 123.719 120.400 0.125 0.000 2.346 132 D HA 0.220 4.885 4.640 0.042 0.000 0.255 132 D C -1.175 174.991 176.300 -0.223 0.000 1.276 132 D CA -0.197 53.802 54.000 -0.001 0.000 0.941 132 D CB 0.528 41.354 40.800 0.044 0.000 1.199 132 D HN 0.423 nan 8.370 nan 0.000 0.537 133 H N 2.665 121.484 119.070 -0.418 0.000 2.894 133 H HA 0.313 4.894 4.556 0.041 0.000 0.367 133 H C -2.183 172.990 175.328 -0.259 0.000 1.144 133 H CA -1.586 54.120 56.048 -0.570 0.000 1.180 133 H CB 2.591 31.656 29.762 -1.162 0.000 1.758 133 H HN 0.004 nan 8.280 nan 0.000 0.541 134 P HA -0.057 nan 4.420 nan 0.000 0.219 134 P C 0.032 177.312 177.300 -0.033 0.000 1.146 134 P CA 1.380 64.358 63.100 -0.203 0.000 0.808 134 P CB 0.291 31.829 31.700 -0.269 0.000 0.779 135 N N -1.559 117.252 118.700 0.184 0.000 2.214 135 N HA 0.116 4.881 4.740 0.042 0.000 0.214 135 N C -0.433 175.136 175.510 0.099 0.000 1.132 135 N CA -0.098 53.035 53.050 0.138 0.000 0.856 135 N CB 0.386 38.974 38.487 0.168 0.000 1.020 135 N HN 0.012 nan 8.380 nan 0.000 0.509 136 I N 1.365 122.007 120.570 0.119 0.000 2.436 136 I HA 0.211 4.406 4.170 0.042 0.000 0.289 136 I C 0.116 176.393 176.117 0.267 0.000 1.010 136 I CA -0.865 60.531 61.300 0.160 0.000 1.098 136 I CB 1.397 39.421 38.000 0.040 0.000 1.266 136 I HN 0.186 nan 8.210 nan 0.000 0.434 137 M N 6.011 125.865 119.600 0.423 0.000 2.255 137 M HA -0.037 4.468 4.480 0.042 0.000 0.356 137 M C -0.286 176.264 176.300 0.418 0.000 1.338 137 M CA 0.818 56.400 55.300 0.470 0.000 0.962 137 M CB 0.195 33.016 32.600 0.369 0.000 1.877 137 M HN 0.458 nan 8.290 nan 0.000 0.463 138 K N 4.791 125.430 120.400 0.399 0.000 2.172 138 K HA 0.409 4.754 4.320 0.042 0.000 0.276 138 K C -0.980 175.829 176.600 0.348 0.000 1.013 138 K CA -0.693 55.805 56.287 0.351 0.000 0.913 138 K CB 1.328 34.061 32.500 0.389 0.000 1.055 138 K HN 0.590 nan 8.250 nan 0.000 0.461 139 L N 3.606 125.016 121.223 0.312 0.000 2.287 139 L HA 0.241 4.606 4.340 0.042 0.000 0.287 139 L C -0.280 176.820 176.870 0.383 0.000 1.022 139 L CA 0.140 55.157 54.840 0.296 0.000 0.814 139 L CB 0.589 42.772 42.059 0.207 0.000 1.217 139 L HN 0.696 nan 8.230 nan 0.000 0.420 140 Y N 1.958 122.321 120.300 0.105 0.000 2.262 140 Y HA 0.272 4.847 4.550 0.042 0.000 0.295 140 Y C 0.496 176.494 175.900 0.164 0.000 1.121 140 Y CA -0.177 57.996 58.100 0.121 0.000 1.144 140 Y CB 0.668 39.194 38.460 0.110 0.000 1.043 140 Y HN 0.449 nan 8.280 nan 0.000 0.528 141 E N -0.254 120.170 120.200 0.372 0.000 2.356 141 E HA 0.240 4.615 4.350 0.042 0.000 0.275 141 E C -1.995 174.839 176.600 0.390 0.000 0.904 141 E CA -0.788 55.842 56.400 0.383 0.000 0.757 141 E CB 2.681 32.663 29.700 0.469 0.000 1.232 141 E HN -0.028 nan 8.360 nan 0.000 0.442 142 F N 3.714 123.818 119.950 0.257 0.000 2.507 142 F HA 0.578 5.130 4.527 0.041 0.000 0.328 142 F C -1.470 174.527 175.800 0.328 0.000 1.136 142 F CA -0.749 57.364 58.000 0.188 0.000 0.930 142 F CB 0.697 39.775 39.000 0.130 0.000 1.166 142 F HN 0.459 nan 8.300 nan 0.000 0.436 143 F N 2.846 122.618 119.950 -0.296 0.000 2.692 143 F HA 0.843 5.395 4.527 0.042 0.000 0.320 143 F C -1.579 174.127 175.800 -0.157 0.000 1.123 143 F CA -1.068 56.849 58.000 -0.138 0.000 0.961 143 F CB 1.634 40.636 39.000 0.004 0.000 1.383 143 F HN 0.499 nan 8.300 nan 0.000 0.483 144 E N -0.424 119.909 120.200 0.221 0.000 2.423 144 E HA 0.587 4.962 4.350 0.042 0.000 0.280 144 E C -2.266 174.449 176.600 0.192 0.000 1.030 144 E CA -0.985 55.481 56.400 0.110 0.000 0.812 144 E CB 2.818 32.479 29.700 -0.064 0.000 1.313 144 E HN 0.708 nan 8.360 nan 0.000 0.456 145 D N -0.324 120.140 120.400 0.107 0.000 2.958 145 D HA 0.358 5.024 4.640 0.042 0.000 0.306 145 D C 0.902 177.182 176.300 -0.033 0.000 1.226 145 D CA -0.044 54.005 54.000 0.081 0.000 1.032 145 D CB -0.008 40.888 40.800 0.160 0.000 1.400 145 D HN 0.509 nan 8.370 nan 0.000 0.587 146 K N -0.261 120.127 120.400 -0.019 0.000 2.097 146 K HA -0.093 4.252 4.320 0.042 0.000 0.206 146 K C 2.114 178.652 176.600 -0.104 0.000 1.049 146 K CA 2.189 58.443 56.287 -0.054 0.000 0.933 146 K CB -1.127 31.358 32.500 -0.025 0.000 0.717 146 K HN 0.624 nan 8.250 nan 0.000 0.442 147 R N -0.620 119.822 120.500 -0.096 0.000 2.090 147 R HA 0.135 4.500 4.340 0.042 0.000 0.219 147 R C 0.187 176.335 176.300 -0.254 0.000 1.100 147 R CA 0.467 56.487 56.100 -0.135 0.000 0.991 147 R CB 0.034 30.287 30.300 -0.079 0.000 0.893 147 R HN 0.283 nan 8.270 nan 0.000 0.443 148 N N -0.189 118.308 118.700 -0.338 0.000 2.321 148 N HA 0.258 5.023 4.740 0.042 0.000 0.290 148 N C -1.535 173.519 175.510 -0.761 0.000 1.212 148 N CA -0.709 51.983 53.050 -0.597 0.000 0.767 148 N CB 1.536 39.481 38.487 -0.903 0.000 1.494 148 N HN -0.043 nan 8.380 nan 0.000 0.479 149 Y N 0.298 120.253 120.300 -0.576 0.000 2.352 149 Y HA 0.432 5.008 4.550 0.042 0.000 0.326 149 Y C -0.455 174.906 175.900 -0.899 0.000 1.166 149 Y CA -0.359 57.374 58.100 -0.611 0.000 1.182 149 Y CB 0.911 39.187 38.460 -0.306 0.000 1.216 149 Y HN 0.353 nan 8.280 nan 0.000 0.474 150 Y N 2.286 122.188 120.300 -0.664 0.000 2.361 150 Y HA 0.591 5.166 4.550 0.042 0.000 0.337 150 Y C -1.164 174.335 175.900 -0.669 0.000 0.965 150 Y CA -1.000 56.651 58.100 -0.748 0.000 1.091 150 Y CB 1.330 39.011 38.460 -1.298 0.000 1.182 150 Y HN 0.338 nan 8.280 nan 0.000 0.450 151 L N 4.259 125.370 121.223 -0.187 0.000 2.319 151 L HA 0.591 4.956 4.340 0.042 0.000 0.281 151 L C -0.850 175.980 176.870 -0.068 0.000 1.005 151 L CA -0.622 54.206 54.840 -0.021 0.000 0.828 151 L CB 1.601 43.709 42.059 0.081 0.000 1.227 151 L HN 0.383 nan 8.230 nan 0.000 0.415 152 V N 4.800 124.700 119.914 -0.024 0.000 2.350 152 V HA 0.536 4.681 4.120 0.042 0.000 0.276 152 V C 0.228 176.285 176.094 -0.061 0.000 1.028 152 V CA -0.221 62.021 62.300 -0.098 0.000 0.860 152 V CB 1.056 32.845 31.823 -0.057 0.000 0.990 152 V HN 0.730 nan 8.190 nan 0.000 0.453 153 M N 2.507 122.000 119.600 -0.178 0.000 2.690 153 M HA 0.543 5.048 4.480 0.042 0.000 0.302 153 M C -0.221 175.839 176.300 -0.401 0.000 1.234 153 M CA -0.738 54.448 55.300 -0.189 0.000 0.853 153 M CB 2.252 34.785 32.600 -0.113 0.000 1.748 153 M HN 0.422 nan 8.290 nan 0.000 0.469 154 E N 0.932 120.882 120.200 -0.416 0.000 2.398 154 E HA 0.226 4.601 4.350 0.042 0.000 0.263 154 E C -1.142 175.026 176.600 -0.719 0.000 1.046 154 E CA -0.223 55.844 56.400 -0.556 0.000 0.908 154 E CB 1.052 30.519 29.700 -0.390 0.000 0.963 154 E HN 0.296 nan 8.360 nan 0.000 0.431 155 V N 4.236 123.817 119.914 -0.556 0.000 2.498 155 V HA 0.110 4.255 4.120 0.042 0.000 0.279 155 V C -0.762 175.054 176.094 -0.463 0.000 1.048 155 V CA -0.313 61.726 62.300 -0.436 0.000 0.967 155 V CB 0.006 31.706 31.823 -0.204 0.000 0.988 155 V HN 0.471 nan 8.190 nan 0.000 0.473 156 Y N 4.219 124.520 120.300 0.002 0.000 2.352 156 Y HA 0.571 5.147 4.550 0.042 0.000 0.339 156 Y C 0.933 176.842 175.900 0.015 0.000 0.992 156 Y CA -1.295 56.815 58.100 0.017 0.000 1.100 156 Y CB 1.625 40.102 38.460 0.027 0.000 1.192 156 Y HN 0.486 nan 8.280 nan 0.000 0.458 157 R N 0.855 121.458 120.500 0.172 0.000 2.508 157 R HA 0.198 4.563 4.340 0.042 0.000 0.300 157 R C 1.550 177.902 176.300 0.087 0.000 0.970 157 R CA 0.257 56.415 56.100 0.097 0.000 1.102 157 R CB 0.697 31.037 30.300 0.067 0.000 1.246 157 R HN 0.940 nan 8.270 nan 0.000 0.539 158 G N 0.745 109.604 108.800 0.100 0.000 2.813 158 G HA2 0.267 4.252 3.960 0.042 0.000 0.209 158 G HA3 0.267 4.252 3.960 0.042 0.000 0.209 158 G C 0.687 175.626 174.900 0.064 0.000 1.150 158 G CA 0.448 45.591 45.100 0.071 0.000 0.785 158 G HN 0.464 nan 8.290 nan 0.000 0.535 159 G N -0.161 108.681 108.800 0.071 0.000 2.796 159 G HA2 -0.180 3.805 3.960 0.042 0.000 0.571 159 G HA3 -0.180 3.805 3.960 0.042 0.000 0.571 159 G C -0.397 174.538 174.900 0.058 0.000 1.370 159 G CA -0.484 44.652 45.100 0.061 0.000 0.856 159 G HN 0.449 nan 8.290 nan 0.000 0.538 160 E N -0.105 120.125 120.200 0.049 0.000 2.360 160 E HA 0.273 4.648 4.350 0.042 0.000 0.269 160 E C 1.596 178.240 176.600 0.073 0.000 1.022 160 E CA -0.250 56.173 56.400 0.038 0.000 0.887 160 E CB 1.220 30.929 29.700 0.016 0.000 0.990 160 E HN 0.608 nan 8.360 nan 0.000 0.426 161 L N 3.900 125.170 121.223 0.078 0.000 2.010 161 L HA -0.277 4.088 4.340 0.042 0.000 0.219 161 L C 1.580 178.618 176.870 0.279 0.000 1.077 161 L CA 1.977 56.915 54.840 0.162 0.000 0.773 161 L CB -0.403 41.768 42.059 0.187 0.000 0.892 161 L HN 0.606 nan 8.230 nan 0.000 0.436 162 F N 0.081 120.026 119.950 -0.009 0.000 2.234 162 F HA -0.143 4.421 4.527 0.061 0.000 0.299 162 F C 2.386 178.170 175.800 -0.028 0.000 1.087 162 F CA 1.103 59.090 58.000 -0.020 0.000 1.340 162 F CB -1.097 37.911 39.000 0.013 0.000 1.031 162 F HN 0.246 nan 8.300 nan 0.000 0.500 163 D N -0.190 120.313 120.400 0.172 0.000 2.218 163 D HA -0.163 4.502 4.640 0.042 0.000 0.204 163 D C 2.171 178.501 176.300 0.050 0.000 0.976 163 D CA 1.046 55.097 54.000 0.085 0.000 0.853 163 D CB -0.109 40.732 40.800 0.068 0.000 0.939 163 D HN 0.274 nan 8.370 nan 0.000 0.481 164 E N 0.526 120.761 120.200 0.058 0.000 2.086 164 E HA -0.002 4.373 4.350 0.042 0.000 0.190 164 E C 2.128 178.727 176.600 -0.001 0.000 0.975 164 E CA 0.363 56.784 56.400 0.035 0.000 0.813 164 E CB -0.243 29.487 29.700 0.051 0.000 0.768 164 E HN 0.203 nan 8.360 nan 0.000 0.457 165 I N 1.324 121.875 120.570 -0.033 0.000 2.208 165 I HA -0.257 3.938 4.170 0.042 0.000 0.245 165 I C 2.243 178.248 176.117 -0.186 0.000 1.097 165 I CA 1.418 62.620 61.300 -0.163 0.000 1.363 165 I CB -0.470 37.306 38.000 -0.373 0.000 1.051 165 I HN 0.291 nan 8.210 nan 0.000 0.413 166 I N -1.506 118.983 120.570 -0.136 0.000 3.334 166 I HA -0.103 4.092 4.170 0.042 0.000 0.282 166 I C 1.735 177.811 176.117 -0.068 0.000 1.313 166 I CA 1.067 62.298 61.300 -0.115 0.000 1.396 166 I CB -0.299 37.655 38.000 -0.077 0.000 1.054 166 I HN 0.141 nan 8.210 nan 0.000 0.495 167 L N 0.363 121.558 121.223 -0.046 0.000 2.446 167 L HA 0.211 4.576 4.340 0.042 0.000 0.219 167 L C 1.294 178.151 176.870 -0.022 0.000 1.116 167 L CA 0.069 54.894 54.840 -0.025 0.000 0.844 167 L CB -0.296 41.759 42.059 -0.007 0.000 0.970 167 L HN 0.184 nan 8.230 nan 0.000 0.457 168 R N -0.048 120.435 120.500 -0.028 0.000 2.738 168 R HA 0.035 4.400 4.340 0.042 0.000 0.268 168 R C 1.005 177.299 176.300 -0.009 0.000 1.062 168 R CA -0.070 56.028 56.100 -0.004 0.000 1.158 168 R CB 0.453 30.768 30.300 0.025 0.000 1.046 168 R HN -0.016 nan 8.270 nan 0.000 0.493 169 Q N 0.878 120.682 119.800 0.007 0.000 2.396 169 Q HA 0.052 4.417 4.340 0.042 0.000 0.209 169 Q C -0.094 175.917 176.000 0.018 0.000 0.906 169 Q CA 0.850 56.655 55.803 0.002 0.000 0.927 169 Q CB 0.592 29.329 28.738 -0.001 0.000 1.069 169 Q HN 0.358 nan 8.270 nan 0.000 0.523 170 K N -0.608 119.820 120.400 0.047 0.000 2.435 170 K HA 0.416 4.761 4.320 0.042 0.000 0.251 170 K C -1.798 174.907 176.600 0.175 0.000 0.954 170 K CA -0.626 55.704 56.287 0.072 0.000 0.820 170 K CB 1.871 34.393 32.500 0.037 0.000 1.292 170 K HN -0.060 nan 8.250 nan 0.000 0.436 171 F N 1.164 121.082 119.950 -0.054 0.000 2.622 171 F HA 0.311 4.864 4.527 0.043 0.000 0.318 171 F C -1.100 174.663 175.800 -0.062 0.000 1.135 171 F CA -0.205 57.757 58.000 -0.064 0.000 1.015 171 F CB 1.913 40.859 39.000 -0.091 0.000 1.275 171 F HN 0.785 nan 8.300 nan 0.000 0.457 172 S N 3.059 118.439 115.700 -0.532 0.000 2.704 172 S HA 0.436 4.931 4.470 0.042 0.000 0.296 172 S C 0.330 174.616 174.600 -0.525 0.000 1.138 172 S CA -0.710 57.273 58.200 -0.361 0.000 0.875 172 S CB 1.931 65.025 63.200 -0.177 0.000 1.151 172 S HN 0.774 nan 8.310 nan 0.000 0.500 173 E N 0.032 120.040 120.200 -0.319 0.000 2.204 173 E HA -0.087 4.288 4.350 0.042 0.000 0.195 173 E C 1.835 178.171 176.600 -0.440 0.000 0.990 173 E CA 1.098 57.258 56.400 -0.400 0.000 0.821 173 E CB -0.330 28.979 29.700 -0.652 0.000 0.750 173 E HN 0.465 nan 8.360 nan 0.000 0.477 174 V N 2.090 121.867 119.914 -0.228 0.000 2.287 174 V HA -0.277 3.868 4.120 0.042 0.000 0.248 174 V C 1.797 177.742 176.094 -0.248 0.000 1.053 174 V CA 2.025 64.243 62.300 -0.137 0.000 1.027 174 V CB -0.423 31.381 31.823 -0.031 0.000 0.646 174 V HN 0.236 nan 8.190 nan 0.000 0.447 175 D N 0.380 120.568 120.400 -0.352 0.000 2.117 175 D HA -0.149 4.516 4.640 0.042 0.000 0.197 175 D C 2.225 178.332 176.300 -0.322 0.000 0.987 175 D CA 1.681 55.456 54.000 -0.375 0.000 0.829 175 D CB -0.277 40.136 40.800 -0.644 0.000 0.961 175 D HN 0.469 nan 8.370 nan 0.000 0.460 176 A N 1.282 123.833 122.820 -0.448 0.000 1.902 176 A HA -0.046 4.299 4.320 0.042 0.000 0.217 176 A C 2.355 179.998 177.584 0.099 0.000 1.181 176 A CA 2.211 54.225 52.037 -0.038 0.000 0.623 176 A CB -0.647 18.395 19.000 0.070 0.000 0.818 176 A HN 0.249 nan 8.150 nan 0.000 0.443 177 A N -0.694 121.993 122.820 -0.222 0.000 1.930 177 A HA 0.061 4.406 4.320 0.042 0.000 0.217 177 A C 2.193 179.666 177.584 -0.185 0.000 1.175 177 A CA 1.614 53.354 52.037 -0.494 0.000 0.627 177 A CB -0.787 17.598 19.000 -1.026 0.000 0.815 177 A HN 0.365 nan 8.150 nan 0.000 0.443 178 V N 0.069 119.902 119.914 -0.135 0.000 2.343 178 V HA -0.257 3.888 4.120 0.042 0.000 0.247 178 V C 2.389 178.487 176.094 0.006 0.000 1.051 178 V CA 1.967 64.231 62.300 -0.061 0.000 1.036 178 V CB -0.647 31.143 31.823 -0.056 0.000 0.654 178 V HN 0.568 nan 8.190 nan 0.000 0.451 179 I N -0.882 119.717 120.570 0.048 0.000 2.142 179 I HA -0.263 3.932 4.170 0.042 0.000 0.240 179 I C 2.509 178.692 176.117 0.110 0.000 1.078 179 I CA 1.513 62.876 61.300 0.105 0.000 1.343 179 I CB -0.306 37.803 38.000 0.180 0.000 1.046 179 I HN 0.237 nan 8.210 nan 0.000 0.405 180 M N 0.079 119.763 119.600 0.141 0.000 2.229 180 M HA -0.176 4.330 4.480 0.042 0.000 0.264 180 M C 2.216 178.588 176.300 0.120 0.000 1.063 180 M CA 1.449 56.850 55.300 0.168 0.000 1.114 180 M CB -1.064 31.719 32.600 0.305 0.000 1.387 180 M HN 0.178 nan 8.290 nan 0.000 0.420 181 K N 0.215 120.662 120.400 0.078 0.000 2.097 181 K HA -0.189 4.157 4.320 0.042 0.000 0.206 181 K C 1.916 178.554 176.600 0.063 0.000 1.049 181 K CA 1.317 57.639 56.287 0.058 0.000 0.933 181 K CB 0.126 32.636 32.500 0.017 0.000 0.717 181 K HN 0.432 nan 8.250 nan 0.000 0.442 182 Q N -0.120 119.716 119.800 0.060 0.000 2.046 182 Q HA -0.110 4.255 4.340 0.042 0.000 0.200 182 Q C 2.129 178.165 176.000 0.060 0.000 0.975 182 Q CA 1.472 57.315 55.803 0.066 0.000 0.836 182 Q CB 0.070 28.838 28.738 0.051 0.000 0.896 182 Q HN 0.129 nan 8.270 nan 0.000 0.428 183 V N 1.292 121.239 119.914 0.055 0.000 2.343 183 V HA -0.256 3.889 4.120 0.042 0.000 0.247 183 V C 2.168 178.266 176.094 0.007 0.000 1.051 183 V CA 1.558 63.877 62.300 0.032 0.000 1.036 183 V CB -0.490 31.361 31.823 0.047 0.000 0.654 183 V HN 0.334 nan 8.190 nan 0.000 0.451 184 L N -0.523 120.719 121.223 0.031 0.000 2.156 184 L HA -0.083 4.282 4.340 0.042 0.000 0.208 184 L C 2.606 179.473 176.870 -0.006 0.000 1.095 184 L CA 1.178 56.027 54.840 0.015 0.000 0.770 184 L CB -0.501 41.594 42.059 0.061 0.000 0.914 184 L HN 0.290 nan 8.230 nan 0.000 0.439 185 S N 0.206 115.924 115.700 0.030 0.000 2.356 185 S HA -0.128 4.367 4.470 0.042 0.000 0.223 185 S C 2.051 176.554 174.600 -0.162 0.000 1.032 185 S CA 1.322 59.552 58.200 0.049 0.000 1.005 185 S CB -0.632 62.685 63.200 0.196 0.000 0.867 185 S HN 0.588 nan 8.310 nan 0.000 0.449 186 G N 1.303 109.987 108.800 -0.193 0.000 2.421 186 G HA2 -0.200 3.785 3.960 0.042 0.000 0.216 186 G HA3 -0.200 3.785 3.960 0.042 0.000 0.216 186 G C 1.472 176.203 174.900 -0.281 0.000 1.171 186 G CA 1.548 46.416 45.100 -0.388 0.000 0.775 186 G HN 0.492 nan 8.290 nan 0.000 0.543 187 T N 0.955 115.382 114.554 -0.211 0.000 2.746 187 T HA -0.110 4.265 4.350 0.042 0.000 0.267 187 T C 2.633 177.076 174.700 -0.428 0.000 1.039 187 T CA 1.758 63.668 62.100 -0.317 0.000 1.142 187 T CB -0.535 68.168 68.868 -0.275 0.000 0.866 187 T HN 0.288 nan 8.240 nan 0.000 0.444 188 T N 0.925 115.338 114.554 -0.235 0.000 2.720 188 T HA -0.135 4.240 4.350 0.042 0.000 0.268 188 T C 1.599 176.279 174.700 -0.034 0.000 1.037 188 T CA 1.329 63.362 62.100 -0.112 0.000 1.144 188 T CB -0.523 68.340 68.868 -0.008 0.000 0.864 188 T HN 0.490 nan 8.240 nan 0.000 0.444 189 Y N 1.595 121.774 120.300 -0.202 0.000 2.181 189 Y HA -0.081 4.494 4.550 0.041 0.000 0.288 189 Y C 2.043 177.917 175.900 -0.043 0.000 1.146 189 Y CA 1.093 59.116 58.100 -0.128 0.000 1.164 189 Y CB -0.430 37.788 38.460 -0.402 0.000 0.982 189 Y HN 0.118 nan 8.280 nan 0.000 0.515 190 L N -0.791 120.389 121.223 -0.072 0.000 2.012 190 L HA -0.326 4.039 4.340 0.042 0.000 0.210 190 L C 2.426 179.341 176.870 0.076 0.000 1.073 190 L CA 2.035 56.816 54.840 -0.099 0.000 0.748 190 L CB -0.889 41.059 42.059 -0.186 0.000 0.891 190 L HN 0.390 nan 8.230 nan 0.000 0.431 191 H N -0.603 118.444 119.070 -0.040 0.000 2.389 191 H HA -0.100 4.481 4.556 0.042 0.000 0.299 191 H C 2.084 177.386 175.328 -0.043 0.000 1.081 191 H CA 0.411 56.448 56.048 -0.019 0.000 1.345 191 H CB 0.223 29.987 29.762 0.004 0.000 1.393 191 H HN 0.130 nan 8.280 nan 0.000 0.520 192 K N 0.745 121.180 120.400 0.059 0.000 2.211 192 K HA -0.119 4.226 4.320 0.042 0.000 0.204 192 K C 0.901 177.360 176.600 -0.234 0.000 1.047 192 K CA 1.224 57.460 56.287 -0.085 0.000 0.935 192 K CB -0.224 32.204 32.500 -0.120 0.000 0.728 192 K HN 0.536 nan 8.250 nan 0.000 0.452 193 H N -0.347 118.605 119.070 -0.196 0.000 2.519 193 H HA 0.114 4.695 4.556 0.042 0.000 0.289 193 H C 0.050 175.329 175.328 -0.081 0.000 1.040 193 H CA -0.243 55.702 56.048 -0.171 0.000 1.165 193 H CB -0.172 29.437 29.762 -0.255 0.000 1.462 193 H HN 0.122 nan 8.280 nan 0.000 0.555 194 N N 0.805 119.514 118.700 0.015 0.000 2.710 194 N HA -0.163 4.603 4.740 0.042 0.000 0.249 194 N C -1.142 174.392 175.510 0.040 0.000 1.059 194 N CA 0.246 53.302 53.050 0.009 0.000 0.720 194 N CB -0.915 37.563 38.487 -0.015 0.000 0.983 194 N HN 0.223 nan 8.380 nan 0.000 0.544 195 I N 0.508 121.121 120.570 0.072 0.000 2.359 195 I HA 0.377 4.572 4.170 0.042 0.000 0.294 195 I C 0.467 176.666 176.117 0.136 0.000 0.987 195 I CA -0.915 60.439 61.300 0.091 0.000 1.225 195 I CB 1.507 39.538 38.000 0.051 0.000 1.366 195 I HN -0.166 nan 8.210 nan 0.000 0.466 196 V N 5.603 125.604 119.914 0.144 0.000 2.495 196 V HA 0.274 4.419 4.120 0.042 0.000 0.298 196 V C 1.110 177.348 176.094 0.241 0.000 1.031 196 V CA -0.583 61.827 62.300 0.182 0.000 0.871 196 V CB 1.804 33.704 31.823 0.127 0.000 0.988 196 V HN 0.740 nan 8.190 nan 0.000 0.432 197 H N 4.421 123.621 119.070 0.218 0.000 2.284 197 H HA 0.022 4.604 4.556 0.044 0.000 0.304 197 H C 1.919 177.331 175.328 0.140 0.000 1.069 197 H CA 1.959 58.145 56.048 0.230 0.000 1.327 197 H CB 0.360 30.244 29.762 0.204 0.000 1.387 197 H HN 0.665 nan 8.280 nan 0.000 0.498 198 R N -0.105 120.579 120.500 0.307 0.000 3.590 198 R HA -0.178 4.187 4.340 0.042 0.000 0.463 198 R C -0.478 175.881 176.300 0.099 0.000 0.657 198 R CA 1.533 57.683 56.100 0.083 0.000 1.512 198 R CB -1.757 28.537 30.300 -0.011 0.000 2.154 198 R HN 0.496 nan 8.270 nan 0.000 0.409 199 D N 0.513 121.115 120.400 0.337 0.000 2.952 199 D HA 0.185 4.850 4.640 0.042 0.000 0.373 199 D C -0.816 175.480 176.300 -0.006 0.000 1.360 199 D CA -0.371 53.728 54.000 0.166 0.000 0.788 199 D CB 0.152 41.028 40.800 0.127 0.000 1.192 199 D HN 0.070 nan 8.370 nan 0.000 0.462 200 L N 2.168 123.246 121.223 -0.241 0.000 2.462 200 L HA 0.300 4.665 4.340 0.042 0.000 0.272 200 L C -0.046 176.639 176.870 -0.309 0.000 1.166 200 L CA 0.752 55.253 54.840 -0.565 0.000 0.880 200 L CB -0.069 41.751 42.059 -0.398 0.000 1.142 200 L HN 0.196 nan 8.230 nan 0.000 0.473 201 K N 3.227 123.380 120.400 -0.412 0.000 2.555 201 K HA 0.518 4.863 4.320 0.042 0.000 0.279 201 K C -2.770 173.470 176.600 -0.600 0.000 0.986 201 K CA -1.682 54.218 56.287 -0.644 0.000 0.880 201 K CB 0.905 33.106 32.500 -0.498 0.000 1.474 201 K HN 0.040 nan 8.250 nan 0.000 0.433 202 P HA -0.263 nan 4.420 nan 0.000 0.216 202 P C 1.031 178.047 177.300 -0.473 0.000 1.150 202 P CA 1.647 64.256 63.100 -0.818 0.000 0.837 202 P CB 0.092 30.883 31.700 -1.515 0.000 0.786 203 E N 0.063 120.058 120.200 -0.342 0.000 2.265 203 E HA -0.206 4.169 4.350 0.042 0.000 0.196 203 E C 0.965 177.503 176.600 -0.102 0.000 0.996 203 E CA 1.271 57.570 56.400 -0.168 0.000 0.832 203 E CB -1.053 28.585 29.700 -0.103 0.000 0.756 203 E HN 0.349 nan 8.360 nan 0.000 0.491 204 N N 0.244 118.873 118.700 -0.118 0.000 2.383 204 N HA 0.136 4.901 4.740 0.042 0.000 0.192 204 N C -0.533 174.971 175.510 -0.011 0.000 1.141 204 N CA -0.146 52.893 53.050 -0.018 0.000 0.851 204 N CB 0.288 38.796 38.487 0.034 0.000 0.976 204 N HN 0.137 nan 8.380 nan 0.000 0.465 205 L N 2.079 123.258 121.223 -0.072 0.000 2.297 205 L HA 0.391 4.756 4.340 0.042 0.000 0.277 205 L C -0.748 176.111 176.870 -0.018 0.000 1.040 205 L CA -0.289 54.524 54.840 -0.045 0.000 0.867 205 L CB 0.781 42.794 42.059 -0.076 0.000 1.244 205 L HN 0.000 nan 8.230 nan 0.000 0.433 206 L N 4.156 125.374 121.223 -0.008 0.000 2.307 206 L HA 0.494 4.859 4.340 0.042 0.000 0.284 206 L C -0.088 176.757 176.870 -0.041 0.000 1.023 206 L CA -0.725 54.122 54.840 0.012 0.000 0.810 206 L CB 2.180 44.297 42.059 0.097 0.000 1.231 206 L HN 0.454 nan 8.230 nan 0.000 0.423 207 L N 2.693 123.920 121.223 0.007 0.000 2.380 207 L HA 0.084 4.449 4.340 0.042 0.000 0.273 207 L C 1.484 178.356 176.870 0.003 0.000 1.138 207 L CA 0.168 55.006 54.840 -0.004 0.000 0.832 207 L CB 0.997 43.075 42.059 0.031 0.000 1.124 207 L HN 0.717 nan 8.230 nan 0.000 0.454 208 E N 1.756 121.929 120.200 -0.046 0.000 2.110 208 E HA -0.125 4.250 4.350 0.042 0.000 0.193 208 E C 0.434 177.126 176.600 0.153 0.000 0.988 208 E CA 1.120 57.523 56.400 0.005 0.000 0.804 208 E CB 0.404 30.080 29.700 -0.041 0.000 0.745 208 E HN 0.763 nan 8.360 nan 0.000 0.458 209 S N -1.930 113.823 115.700 0.089 0.000 2.752 209 S HA 0.322 4.818 4.470 0.042 0.000 0.284 209 S C -0.049 174.587 174.600 0.060 0.000 1.189 209 S CA -1.002 57.249 58.200 0.086 0.000 0.835 209 S CB 1.057 64.303 63.200 0.078 0.000 1.192 209 S HN -0.063 nan 8.310 nan 0.000 0.506 210 K N 1.201 121.632 120.400 0.052 0.000 2.487 210 K HA 0.199 4.544 4.320 0.042 0.000 0.192 210 K C 0.904 177.525 176.600 0.035 0.000 1.027 210 K CA 0.241 56.553 56.287 0.041 0.000 1.054 210 K CB -0.425 32.097 32.500 0.037 0.000 0.824 210 K HN 0.615 nan 8.250 nan 0.000 0.510 211 S N 1.345 117.067 115.700 0.036 0.000 2.563 211 S HA -0.036 4.459 4.470 0.042 0.000 0.284 211 S C 1.493 176.109 174.600 0.025 0.000 1.331 211 S CA -0.228 57.989 58.200 0.029 0.000 1.047 211 S CB 1.057 64.275 63.200 0.029 0.000 0.859 211 S HN 0.344 nan 8.310 nan 0.000 0.514 212 R N 2.067 122.579 120.500 0.021 0.000 2.105 212 R HA -0.115 4.250 4.340 0.042 0.000 0.239 212 R C 0.120 176.430 176.300 0.018 0.000 1.135 212 R CA 1.996 58.108 56.100 0.019 0.000 0.967 212 R CB -0.449 29.860 30.300 0.015 0.000 0.861 212 R HN 0.724 nan 8.270 nan 0.000 0.442 213 D N 0.661 121.070 120.400 0.015 0.000 2.358 213 D HA 0.128 4.793 4.640 0.042 0.000 0.224 213 D C -0.225 176.081 176.300 0.010 0.000 1.123 213 D CA 0.175 54.181 54.000 0.011 0.000 0.833 213 D CB 0.527 41.331 40.800 0.006 0.000 0.946 213 D HN 0.279 nan 8.370 nan 0.000 0.505 214 A N 0.817 123.646 122.820 0.015 0.000 2.565 214 A HA 0.145 4.490 4.320 0.042 0.000 0.237 214 A C 0.493 178.077 177.584 -0.000 0.000 1.053 214 A CA 0.062 52.106 52.037 0.012 0.000 0.755 214 A CB 0.096 19.109 19.000 0.021 0.000 0.980 214 A HN 0.256 nan 8.150 nan 0.000 0.506 215 L N 2.393 123.605 121.223 -0.019 0.000 2.418 215 L HA 0.280 4.645 4.340 0.042 0.000 0.265 215 L C 0.256 177.094 176.870 -0.054 0.000 1.143 215 L CA -0.274 54.546 54.840 -0.033 0.000 0.809 215 L CB 0.695 42.726 42.059 -0.047 0.000 1.124 215 L HN 0.565 nan 8.230 nan 0.000 0.456 216 I N 3.262 123.813 120.570 -0.031 0.000 2.471 216 I HA 0.083 4.278 4.170 0.042 0.000 0.286 216 I C 0.056 176.122 176.117 -0.084 0.000 1.079 216 I CA -0.069 61.208 61.300 -0.039 0.000 1.398 216 I CB 0.249 38.255 38.000 0.010 0.000 1.403 216 I HN 0.399 nan 8.210 nan 0.000 0.530 217 K N 7.898 128.197 120.400 -0.169 0.000 2.307 217 K HA 0.526 4.871 4.320 0.042 0.000 0.263 217 K C -0.537 176.038 176.600 -0.042 0.000 0.973 217 K CA -0.586 55.573 56.287 -0.213 0.000 0.846 217 K CB 1.917 33.983 32.500 -0.723 0.000 1.100 217 K HN 0.501 nan 8.250 nan 0.000 0.438 218 I N 3.369 123.989 120.570 0.082 0.000 2.441 218 I HA 0.094 4.289 4.170 0.042 0.000 0.287 218 I C 0.629 176.970 176.117 0.374 0.000 1.049 218 I CA -0.696 60.729 61.300 0.208 0.000 1.381 218 I CB 0.876 39.011 38.000 0.225 0.000 1.409 218 I HN 0.260 nan 8.210 nan 0.000 0.523 219 V N 1.459 121.559 119.914 0.309 0.000 3.046 219 V HA 0.620 4.765 4.120 0.042 0.000 0.316 219 V C -0.033 176.128 176.094 0.111 0.000 1.104 219 V CA -0.560 61.846 62.300 0.175 0.000 1.006 219 V CB 1.714 33.628 31.823 0.152 0.000 1.058 219 V HN 0.852 nan 8.190 nan 0.000 0.440 220 D N 0.030 120.276 120.400 -0.256 0.000 3.099 220 D HA -0.160 4.505 4.640 0.042 0.000 0.213 220 D C -0.266 175.717 176.300 -0.528 0.000 1.121 220 D CA 1.508 55.341 54.000 -0.278 0.000 0.951 220 D CB -1.475 39.296 40.800 -0.048 0.000 1.102 220 D HN 0.905 nan 8.370 nan 0.000 0.423 221 F N -0.628 119.066 119.950 -0.426 0.000 2.375 221 F HA 0.672 5.223 4.527 0.041 0.000 0.313 221 F C 1.385 177.083 175.800 -0.169 0.000 1.176 221 F CA 0.092 57.737 58.000 -0.592 0.000 1.142 221 F CB 0.329 39.182 39.000 -0.246 0.000 1.275 221 F HN 0.225 nan 8.300 nan 0.000 0.544 222 G N -0.188 108.727 108.800 0.192 0.000 2.662 222 G HA2 0.033 4.018 3.960 0.042 0.000 0.686 222 G HA3 0.033 4.018 3.960 0.042 0.000 0.686 222 G C -0.435 174.575 174.900 0.183 0.000 1.271 222 G CA -0.526 44.704 45.100 0.217 0.000 0.816 222 G HN 1.699 nan 8.290 nan 0.000 0.608 223 L N -1.309 120.007 121.223 0.155 0.000 5.044 223 L HA -0.300 4.065 4.340 0.042 0.000 0.412 223 L C 2.619 179.508 176.870 0.032 0.000 0.971 223 L CA 1.929 56.833 54.840 0.107 0.000 1.411 223 L CB -2.148 39.939 42.059 0.046 0.000 1.884 223 L HN 1.747 nan 8.230 nan 0.000 0.631 224 S N -0.067 115.715 115.700 0.137 0.000 2.419 224 S HA -0.073 4.423 4.470 0.042 0.000 0.235 224 S C 1.787 176.373 174.600 -0.024 0.000 1.019 224 S CA 1.081 59.385 58.200 0.173 0.000 0.982 224 S CB -0.141 63.190 63.200 0.219 0.000 0.789 224 S HN 0.581 nan 8.310 nan 0.000 0.490 225 A N 0.836 123.494 122.820 -0.270 0.000 2.206 225 A HA 0.081 4.426 4.320 0.042 0.000 0.211 225 A C 1.744 178.892 177.584 -0.726 0.000 1.158 225 A CA 0.749 52.478 52.037 -0.514 0.000 0.761 225 A CB -0.478 18.129 19.000 -0.654 0.000 0.801 225 A HN 0.749 nan 8.150 nan 0.000 0.473 226 H N -2.803 116.079 119.070 -0.313 0.000 3.017 226 H HA 0.319 4.900 4.556 0.042 0.000 0.255 226 H C -0.492 174.444 175.328 -0.654 0.000 0.990 226 H CA 0.007 55.723 56.048 -0.552 0.000 1.205 226 H CB 0.382 29.642 29.762 -0.836 0.000 1.460 226 H HN 0.485 nan 8.280 nan 0.000 0.478 227 F N 1.091 120.931 119.950 -0.183 0.000 2.563 227 F HA 0.436 4.988 4.527 0.041 0.000 0.316 227 F C 0.100 175.860 175.800 -0.066 0.000 1.076 227 F CA -0.911 56.935 58.000 -0.256 0.000 0.921 227 F CB 2.716 41.278 39.000 -0.730 0.000 1.209 227 F HN -0.241 nan 8.300 nan 0.000 0.462 228 E N 1.418 121.764 120.200 0.244 0.000 2.256 228 E HA 0.465 4.840 4.350 0.042 0.000 0.268 228 E C -1.099 175.627 176.600 0.211 0.000 0.877 228 E CA -0.667 55.872 56.400 0.233 0.000 0.757 228 E CB 3.192 32.976 29.700 0.141 0.000 1.183 228 E HN 0.263 nan 8.360 nan 0.000 0.418 239 T N -1.823 112.782 114.554 0.085 0.000 3.023 239 T HA 0.504 4.879 4.350 0.042 0.000 0.253 239 T C 2.168 176.951 174.700 0.139 0.000 1.038 239 T CA 1.549 63.773 62.100 0.207 0.000 0.962 239 T CB 0.664 69.599 68.868 0.112 0.000 1.018 239 T HN 1.235 nan 8.240 nan 0.000 0.521 240 A N 0.855 123.626 122.820 -0.082 0.000 2.019 240 A HA 0.060 4.405 4.320 0.042 0.000 0.219 240 A C 1.857 179.363 177.584 -0.129 0.000 1.164 240 A CA 0.941 52.895 52.037 -0.137 0.000 0.644 240 A CB -1.082 17.787 19.000 -0.219 0.000 0.805 240 A HN 0.556 nan 8.150 nan 0.000 0.449 241 Y N -1.344 118.884 120.300 -0.119 0.000 2.256 241 Y HA -0.243 4.343 4.550 0.060 0.000 0.288 241 Y C 1.875 177.546 175.900 -0.381 0.000 1.155 241 Y CA 1.672 59.556 58.100 -0.359 0.000 1.203 241 Y CB -0.796 37.202 38.460 -0.770 0.000 0.980 241 Y HN 0.509 nan 8.280 nan 0.000 0.530 242 Y N -1.058 119.425 120.300 0.306 0.000 2.478 242 Y HA 0.244 4.816 4.550 0.037 0.000 0.261 242 Y C 0.626 176.675 175.900 0.249 0.000 1.127 242 Y CA -0.921 57.333 58.100 0.258 0.000 1.288 242 Y CB -0.174 38.382 38.460 0.161 0.000 1.084 242 Y HN -0.124 nan 8.280 nan 0.000 0.530 243 I N 1.378 122.076 120.570 0.214 0.000 2.471 243 I HA 0.218 4.414 4.170 0.042 0.000 0.286 243 I C 0.642 176.655 176.117 -0.174 0.000 1.079 243 I CA -0.706 60.613 61.300 0.032 0.000 1.398 243 I CB 0.547 38.518 38.000 -0.049 0.000 1.403 243 I HN 0.061 nan 8.210 nan 0.000 0.530 244 A N 8.745 131.339 122.820 -0.378 0.000 2.498 244 A HA 0.217 4.562 4.320 0.042 0.000 0.239 244 A C -1.489 175.582 177.584 -0.854 0.000 1.068 244 A CA -0.922 50.495 52.037 -1.034 0.000 0.766 244 A CB -0.218 18.392 19.000 -0.650 0.000 1.003 244 A HN 0.583 nan 8.150 nan 0.000 0.497 245 P HA -0.204 nan 4.420 nan 0.000 0.216 245 P C 1.330 178.347 177.300 -0.473 0.000 1.150 245 P CA 1.586 64.245 63.100 -0.735 0.000 0.837 245 P CB 0.096 31.212 31.700 -0.974 0.000 0.786 246 E N -0.010 119.905 120.200 -0.476 0.000 2.204 246 E HA -0.090 4.285 4.350 0.042 0.000 0.194 246 E C 1.759 178.297 176.600 -0.104 0.000 0.989 246 E CA 1.131 57.392 56.400 -0.232 0.000 0.824 246 E CB -1.321 28.275 29.700 -0.174 0.000 0.756 246 E HN 0.100 nan 8.360 nan 0.000 0.477 247 V N 1.868 121.673 119.914 -0.182 0.000 2.427 247 V HA -0.210 3.935 4.120 0.042 0.000 0.248 247 V C 2.650 178.684 176.094 -0.101 0.000 1.051 247 V CA 1.294 63.495 62.300 -0.165 0.000 1.048 247 V CB -0.564 31.057 31.823 -0.336 0.000 0.666 247 V HN 0.197 nan 8.190 nan 0.000 0.456 248 L N -0.244 120.895 121.223 -0.140 0.000 2.127 248 L HA -0.167 4.198 4.340 0.042 0.000 0.211 248 L C 2.441 179.281 176.870 -0.050 0.000 1.089 248 L CA 1.581 56.363 54.840 -0.097 0.000 0.757 248 L CB -0.561 41.425 42.059 -0.122 0.000 0.899 248 L HN 0.266 nan 8.230 nan 0.000 0.434 249 R N 0.328 120.801 120.500 -0.044 0.000 2.310 249 R HA 0.042 4.407 4.340 0.042 0.000 0.202 249 R C 0.187 176.500 176.300 0.021 0.000 0.933 249 R CA -0.084 56.007 56.100 -0.015 0.000 1.054 249 R CB 0.014 30.299 30.300 -0.025 0.000 0.985 249 R HN 0.211 nan 8.270 nan 0.000 0.489 250 K N 0.736 121.181 120.400 0.074 0.000 3.016 250 K HA -0.217 4.128 4.320 0.042 0.000 0.262 250 K C -0.318 176.328 176.600 0.077 0.000 1.043 250 K CA 0.926 57.305 56.287 0.153 0.000 0.761 250 K CB -1.054 31.495 32.500 0.083 0.000 1.230 250 K HN 0.132 nan 8.250 nan 0.000 0.485 251 K N 1.190 121.636 120.400 0.077 0.000 2.646 251 K HA 0.239 4.584 4.320 0.042 0.000 0.210 251 K C -1.172 175.419 176.600 -0.016 0.000 1.020 251 K CA -0.732 55.521 56.287 -0.057 0.000 1.040 251 K CB 0.594 33.064 32.500 -0.049 0.000 1.253 251 K HN 0.238 nan 8.250 nan 0.000 0.532 252 Y N -0.230 120.026 120.300 -0.073 0.000 2.638 252 Y HA 0.688 5.264 4.550 0.043 0.000 0.339 252 Y C -0.747 175.111 175.900 -0.071 0.000 1.084 252 Y CA -1.201 56.850 58.100 -0.080 0.000 1.068 252 Y CB 1.117 39.528 38.460 -0.083 0.000 1.294 252 Y HN 0.345 nan 8.280 nan 0.000 0.480 253 D N -1.328 119.145 120.400 0.121 0.000 2.989 253 D HA 0.127 4.792 4.640 0.042 0.000 0.284 253 D C 0.785 177.126 176.300 0.068 0.000 1.212 253 D CA -0.226 53.797 54.000 0.039 0.000 1.055 253 D CB -0.210 40.563 40.800 -0.046 0.000 1.351 253 D HN 0.626 nan 8.370 nan 0.000 0.611 254 E N 0.333 120.474 120.200 -0.098 0.000 2.333 254 E HA -0.185 4.190 4.350 0.042 0.000 0.198 254 E C 1.022 177.537 176.600 -0.142 0.000 1.007 254 E CA 0.880 57.084 56.400 -0.327 0.000 0.845 254 E CB -0.272 28.920 29.700 -0.847 0.000 0.766 254 E HN 0.293 nan 8.360 nan 0.000 0.507 255 K N 0.981 121.373 120.400 -0.013 0.000 2.281 255 K HA -0.106 4.239 4.320 0.042 0.000 0.203 255 K C 2.372 179.050 176.600 0.131 0.000 1.046 255 K CA 1.177 57.516 56.287 0.087 0.000 0.938 255 K CB -1.023 31.519 32.500 0.070 0.000 0.737 255 K HN 0.534 nan 8.250 nan 0.000 0.458 256 C N 0.712 120.066 119.300 0.090 0.000 2.411 256 C HA -0.068 4.417 4.460 0.042 0.000 0.279 256 C C 1.907 176.993 174.990 0.160 0.000 1.288 256 C CA 0.497 59.556 59.018 0.068 0.000 1.764 256 C CB -0.648 27.066 27.740 -0.043 0.000 1.974 256 C HN 0.306 nan 8.230 nan 0.000 0.498 257 D N 1.349 121.873 120.400 0.206 0.000 2.144 257 D HA -0.058 4.607 4.640 0.042 0.000 0.200 257 D C 2.440 178.871 176.300 0.218 0.000 0.978 257 D CA 1.351 55.492 54.000 0.235 0.000 0.833 257 D CB -0.345 40.669 40.800 0.357 0.000 0.961 257 D HN 0.477 nan 8.370 nan 0.000 0.470 258 V N 1.045 121.109 119.914 0.250 0.000 2.332 258 V HA -0.208 3.937 4.120 0.042 0.000 0.248 258 V C 2.199 178.413 176.094 0.200 0.000 1.055 258 V CA 1.328 63.744 62.300 0.194 0.000 1.038 258 V CB -0.504 31.434 31.823 0.192 0.000 0.651 258 V HN 0.387 nan 8.190 nan 0.000 0.450 259 W N 1.291 122.620 121.300 0.048 0.000 2.354 259 W HA -0.204 4.484 4.660 0.047 0.000 0.315 259 W C 2.553 179.105 176.519 0.054 0.000 1.206 259 W CA 2.142 59.505 57.345 0.030 0.000 1.290 259 W CB -0.584 28.872 29.460 -0.008 0.000 1.152 259 W HN 0.349 nan 8.180 nan 0.000 0.489 260 S N 0.575 116.511 115.700 0.394 0.000 2.374 260 S HA -0.246 4.249 4.470 0.042 0.000 0.227 260 S C 1.924 176.617 174.600 0.154 0.000 1.037 260 S CA 1.788 60.164 58.200 0.293 0.000 1.024 260 S CB -1.066 62.259 63.200 0.209 0.000 0.861 260 S HN 0.338 nan 8.310 nan 0.000 0.456 261 C N 1.458 120.817 119.300 0.099 0.000 2.429 261 C HA -0.022 4.463 4.460 0.042 0.000 0.277 261 C C 2.963 177.970 174.990 0.028 0.000 1.262 261 C CA 0.599 59.652 59.018 0.059 0.000 1.733 261 C CB -1.784 25.987 27.740 0.051 0.000 2.010 261 C HN 0.748 nan 8.230 nan 0.000 0.483 262 G N 0.099 108.874 108.800 -0.042 0.000 2.422 262 G HA2 -0.136 3.849 3.960 0.042 0.000 0.218 262 G HA3 -0.136 3.849 3.960 0.042 0.000 0.218 262 G C 1.646 176.448 174.900 -0.164 0.000 1.146 262 G CA 1.263 46.273 45.100 -0.149 0.000 0.769 262 G HN 0.410 nan 8.290 nan 0.000 0.547 263 V N 1.072 120.894 119.914 -0.153 0.000 2.295 263 V HA -0.143 4.002 4.120 0.042 0.000 0.246 263 V C 2.764 178.943 176.094 0.142 0.000 1.049 263 V CA 1.495 63.755 62.300 -0.068 0.000 1.024 263 V CB -0.397 31.467 31.823 0.067 0.000 0.648 263 V HN 0.382 nan 8.190 nan 0.000 0.447 264 I N -0.484 120.219 120.570 0.223 0.000 2.163 264 I HA -0.262 3.933 4.170 0.042 0.000 0.243 264 I C 2.417 178.666 176.117 0.220 0.000 1.085 264 I CA 1.477 62.951 61.300 0.290 0.000 1.347 264 I CB -0.384 37.730 38.000 0.189 0.000 1.044 264 I HN 0.315 nan 8.210 nan 0.000 0.408 265 L N 0.293 121.586 121.223 0.117 0.000 2.012 265 L HA -0.291 4.074 4.340 0.042 0.000 0.210 265 L C 2.476 179.359 176.870 0.022 0.000 1.073 265 L CA 1.936 56.800 54.840 0.040 0.000 0.748 265 L CB -1.107 40.921 42.059 -0.052 0.000 0.891 265 L HN 0.254 nan 8.230 nan 0.000 0.431 266 Y N -0.019 120.243 120.300 -0.063 0.000 2.102 266 Y HA -0.323 4.253 4.550 0.043 0.000 0.280 266 Y C 2.379 178.229 175.900 -0.083 0.000 1.178 266 Y CA 2.434 60.546 58.100 0.020 0.000 1.146 266 Y CB -0.222 38.174 38.460 -0.107 0.000 0.968 266 Y HN 0.261 nan 8.280 nan 0.000 0.504 267 I N -0.443 120.189 120.570 0.103 0.000 2.394 267 I HA -0.307 3.889 4.170 0.042 0.000 0.251 267 I C 2.191 178.180 176.117 -0.214 0.000 1.136 267 I CA 0.939 62.190 61.300 -0.083 0.000 1.425 267 I CB -0.333 37.683 38.000 0.027 0.000 1.079 267 I HN 0.287 nan 8.210 nan 0.000 0.425 268 L N 0.110 121.265 121.223 -0.114 0.000 2.083 268 L HA -0.197 4.168 4.340 0.042 0.000 0.209 268 L C 2.351 179.150 176.870 -0.118 0.000 1.083 268 L CA 1.308 56.094 54.840 -0.091 0.000 0.752 268 L CB -0.349 41.769 42.059 0.098 0.000 0.899 268 L HN 0.289 nan 8.230 nan 0.000 0.433 269 L N -1.101 119.928 121.223 -0.323 0.000 2.341 269 L HA -0.103 4.262 4.340 0.042 0.000 0.214 269 L C 2.166 178.508 176.870 -0.880 0.000 1.115 269 L CA 0.602 55.088 54.840 -0.591 0.000 0.820 269 L CB -0.117 41.457 42.059 -0.809 0.000 0.944 269 L HN 0.544 nan 8.230 nan 0.000 0.452 270 C N -4.177 114.591 119.300 -0.885 0.000 4.111 270 C HA 0.617 5.102 4.460 0.042 0.000 0.443 270 C C 1.555 176.144 174.990 -0.668 0.000 1.586 270 C CA 0.033 58.471 59.018 -0.967 0.000 2.085 270 C CB 0.468 27.346 27.740 -1.435 0.000 3.126 270 C HN 0.576 nan 8.230 nan 0.000 0.684 271 G N 0.735 109.210 108.800 -0.541 0.000 2.157 271 G HA2 -0.104 3.881 3.960 0.042 0.000 0.239 271 G HA3 -0.104 3.881 3.960 0.042 0.000 0.239 271 G C -0.336 174.417 174.900 -0.244 0.000 0.982 271 G CA 0.882 45.786 45.100 -0.326 0.000 0.650 271 G HN 1.675 nan 8.290 nan 0.000 0.527 272 Y N -2.351 117.803 120.300 -0.242 0.000 2.597 272 Y HA 0.808 5.316 4.550 -0.071 0.000 0.340 272 Y C -3.060 172.688 175.900 -0.253 0.000 1.097 272 Y CA -3.478 54.407 58.100 -0.359 0.000 1.037 272 Y CB 0.444 38.817 38.460 -0.145 0.000 1.305 272 Y HN 0.042 nan 8.280 nan 0.000 0.463 273 P HA 0.237 nan 4.420 nan 0.000 0.277 273 P C -2.134 175.016 177.300 -0.251 0.000 1.240 273 P CA -1.649 61.255 63.100 -0.328 0.000 0.798 273 P CB 0.974 32.312 31.700 -0.603 0.000 0.979 274 P HA -0.017 nan 4.420 nan 0.000 0.225 274 P C -0.417 176.261 177.300 -1.037 0.000 1.156 274 P CA 1.270 63.483 63.100 -1.478 0.000 0.787 274 P CB 0.135 30.395 31.700 -2.401 0.000 0.802 275 F N 0.145 120.009 119.950 -0.143 0.000 2.430 275 F HA 0.591 5.149 4.527 0.051 0.000 0.362 275 F C 1.107 176.986 175.800 0.131 0.000 1.103 275 F CA -0.931 57.083 58.000 0.023 0.000 1.045 275 F CB 1.269 40.308 39.000 0.065 0.000 1.276 275 F HN -0.171 nan 8.300 nan 0.000 0.444 276 G N 0.468 109.417 108.800 0.247 0.000 2.795 276 G HA2 0.808 4.793 3.960 0.042 0.000 0.267 276 G HA3 0.808 4.793 3.960 0.042 0.000 0.267 276 G C -0.317 174.725 174.900 0.237 0.000 1.362 276 G CA -0.668 44.601 45.100 0.281 0.000 1.048 276 G HN 1.025 nan 8.290 nan 0.000 0.547 277 G N -2.471 106.460 108.800 0.219 0.000 2.345 277 G HA2 0.212 4.197 3.960 0.042 0.000 0.310 277 G HA3 0.212 4.197 3.960 0.042 0.000 0.310 277 G C -0.056 174.933 174.900 0.149 0.000 1.476 277 G CA -0.229 44.959 45.100 0.147 0.000 0.978 277 G HN 0.531 nan 8.290 nan 0.000 0.656 278 Q N -0.996 118.866 119.800 0.104 0.000 2.354 278 Q HA 0.161 4.526 4.340 0.042 0.000 0.203 278 Q C 1.379 177.424 176.000 0.074 0.000 0.933 278 Q CA 1.360 57.221 55.803 0.098 0.000 0.901 278 Q CB 0.420 29.207 28.738 0.082 0.000 1.007 278 Q HN 0.827 nan 8.270 nan 0.000 0.495 279 T N -3.371 111.212 114.554 0.049 0.000 2.916 279 T HA 0.220 4.595 4.350 0.042 0.000 0.292 279 T C 0.059 174.747 174.700 -0.019 0.000 1.055 279 T CA -0.828 61.284 62.100 0.020 0.000 1.009 279 T CB 1.687 70.569 68.868 0.024 0.000 1.118 279 T HN -0.252 nan 8.240 nan 0.000 0.497 280 D N 0.220 120.592 120.400 -0.046 0.000 2.149 280 D HA -0.159 4.506 4.640 0.042 0.000 0.194 280 D C 1.933 178.204 176.300 -0.048 0.000 1.001 280 D CA 1.611 55.565 54.000 -0.076 0.000 0.849 280 D CB -0.080 40.681 40.800 -0.065 0.000 0.939 280 D HN 0.717 nan 8.370 nan 0.000 0.449 281 Q N 0.066 119.853 119.800 -0.022 0.000 2.061 281 Q HA -0.200 4.165 4.340 0.042 0.000 0.204 281 Q C 2.110 178.108 176.000 -0.004 0.000 0.984 281 Q CA 1.366 57.161 55.803 -0.013 0.000 0.846 281 Q CB -0.005 28.731 28.738 -0.003 0.000 0.902 281 Q HN 0.365 nan 8.270 nan 0.000 0.421 282 E N -0.009 120.196 120.200 0.009 0.000 2.051 282 E HA -0.193 4.183 4.350 0.042 0.000 0.192 282 E C 2.027 178.650 176.600 0.037 0.000 0.991 282 E CA 1.052 57.468 56.400 0.028 0.000 0.799 282 E CB -0.084 29.641 29.700 0.042 0.000 0.748 282 E HN 0.373 nan 8.360 nan 0.000 0.449 283 I N 0.922 121.504 120.570 0.021 0.000 2.127 283 I HA -0.327 3.868 4.170 0.042 0.000 0.241 283 I C 2.432 178.559 176.117 0.017 0.000 1.075 283 I CA 1.063 62.384 61.300 0.035 0.000 1.334 283 I CB -0.225 37.728 38.000 -0.078 0.000 1.040 283 I HN 0.175 nan 8.210 nan 0.000 0.405 284 L N 0.220 121.425 121.223 -0.031 0.000 2.083 284 L HA -0.224 4.141 4.340 0.042 0.000 0.209 284 L C 2.552 179.393 176.870 -0.047 0.000 1.083 284 L CA 1.438 56.245 54.840 -0.055 0.000 0.752 284 L CB -0.582 41.441 42.059 -0.061 0.000 0.899 284 L HN 0.196 nan 8.230 nan 0.000 0.433 285 K N -0.195 120.196 120.400 -0.016 0.000 2.103 285 K HA -0.193 4.152 4.320 0.042 0.000 0.207 285 K C 2.284 178.891 176.600 0.011 0.000 1.048 285 K CA 1.346 57.631 56.287 -0.003 0.000 0.930 285 K CB -0.112 32.394 32.500 0.010 0.000 0.716 285 K HN 0.227 nan 8.250 nan 0.000 0.444 286 R N 0.354 120.881 120.500 0.045 0.000 2.075 286 R HA -0.077 4.288 4.340 0.042 0.000 0.232 286 R C 2.281 178.569 176.300 -0.020 0.000 1.126 286 R CA 0.903 57.068 56.100 0.109 0.000 0.963 286 R CB -0.215 30.224 30.300 0.232 0.000 0.858 286 R HN -0.009 nan 8.270 nan 0.000 0.435 287 V N 0.895 120.694 119.914 -0.190 0.000 2.255 287 V HA -0.283 3.862 4.120 0.042 0.000 0.247 287 V C 2.113 178.024 176.094 -0.305 0.000 1.051 287 V CA 2.090 64.068 62.300 -0.538 0.000 1.018 287 V CB -0.435 31.177 31.823 -0.352 0.000 0.641 287 V HN 0.380 nan 8.190 nan 0.000 0.445 288 E N 0.128 120.246 120.200 -0.136 0.000 2.153 288 E HA -0.214 4.161 4.350 0.042 0.000 0.194 288 E C 2.337 178.996 176.600 0.099 0.000 0.988 288 E CA 1.586 57.977 56.400 -0.015 0.000 0.811 288 E CB -0.141 29.543 29.700 -0.026 0.000 0.746 288 E HN 0.652 nan 8.360 nan 0.000 0.466 289 K N -0.121 120.302 120.400 0.038 0.000 2.155 289 K HA 0.034 4.380 4.320 0.042 0.000 0.203 289 K C 1.807 178.446 176.600 0.065 0.000 1.052 289 K CA 1.360 57.659 56.287 0.020 0.000 0.948 289 K CB -1.082 31.439 32.500 0.034 0.000 0.728 289 K HN 0.398 nan 8.250 nan 0.000 0.448 290 G N 0.042 108.965 108.800 0.205 0.000 2.179 290 G HA2 -0.240 3.745 3.960 0.042 0.000 0.260 290 G HA3 -0.240 3.745 3.960 0.042 0.000 0.260 290 G C 0.207 175.473 174.900 0.610 0.000 0.977 290 G CA 0.479 45.867 45.100 0.479 0.000 0.641 290 G HN 0.562 nan 8.290 nan 0.000 0.533 291 K N 0.093 120.745 120.400 0.419 0.000 2.172 291 K HA 0.643 4.988 4.320 0.042 0.000 0.276 291 K C -0.124 176.681 176.600 0.341 0.000 1.013 291 K CA -0.113 56.320 56.287 0.243 0.000 0.913 291 K CB 0.997 33.527 32.500 0.050 0.000 1.055 291 K HN 0.534 nan 8.250 nan 0.000 0.461 292 F N -1.687 118.213 119.950 -0.084 0.000 2.662 292 F HA 0.596 5.145 4.527 0.037 0.000 0.312 292 F C -0.831 174.725 175.800 -0.407 0.000 1.113 292 F CA -1.023 56.763 58.000 -0.357 0.000 0.951 292 F CB 1.293 39.825 39.000 -0.781 0.000 1.344 292 F HN 0.439 nan 8.300 nan 0.000 0.462 293 S N -0.044 115.464 115.700 -0.319 0.000 2.661 293 S HA 0.733 5.228 4.470 0.042 0.000 0.285 293 S C -1.607 172.713 174.600 -0.467 0.000 1.138 293 S CA -0.745 57.169 58.200 -0.477 0.000 0.855 293 S CB 1.811 64.865 63.200 -0.244 0.000 1.136 293 S HN 0.500 nan 8.310 nan 0.000 0.484 294 F N 1.528 121.258 119.950 -0.368 0.000 2.300 294 F HA 0.400 4.946 4.527 0.032 0.000 0.364 294 F C 0.168 175.851 175.800 -0.195 0.000 1.090 294 F CA -1.190 56.342 58.000 -0.779 0.000 1.200 294 F CB -0.123 38.386 39.000 -0.818 0.000 1.493 294 F HN 0.429 nan 8.300 nan 0.000 0.518 295 D N 3.748 124.286 120.400 0.230 0.000 2.345 295 D HA 0.219 4.884 4.640 0.042 0.000 0.247 295 D C -2.281 174.228 176.300 0.348 0.000 1.108 295 D CA -1.511 52.654 54.000 0.276 0.000 0.894 295 D CB 0.978 41.936 40.800 0.263 0.000 1.203 295 D HN 0.128 nan 8.370 nan 0.000 0.430 296 P HA 0.137 nan 4.420 nan 0.000 0.272 296 P C -1.770 175.615 177.300 0.141 0.000 1.223 296 P CA -0.899 62.299 63.100 0.163 0.000 0.784 296 P CB 0.313 32.076 31.700 0.104 0.000 0.923 297 P HA 0.009 nan 4.420 nan 0.000 0.251 297 P C 0.344 177.684 177.300 0.066 0.000 1.223 297 P CA 0.770 63.916 63.100 0.078 0.000 0.796 297 P CB 0.275 32.000 31.700 0.042 0.000 1.068 298 D N -0.109 120.347 120.400 0.093 0.000 2.097 298 D HA -0.162 4.503 4.640 0.042 0.000 0.195 298 D C 1.247 177.422 176.300 -0.209 0.000 0.989 298 D CA 1.256 55.219 54.000 -0.062 0.000 0.827 298 D CB -0.432 40.352 40.800 -0.027 0.000 0.966 298 D HN 0.341 nan 8.370 nan 0.000 0.456 299 W N 1.275 122.559 121.300 -0.026 0.000 3.197 299 W HA 0.048 4.751 4.660 0.070 0.000 0.274 299 W C 2.272 178.749 176.519 -0.070 0.000 1.297 299 W CA 0.179 57.474 57.345 -0.083 0.000 1.662 299 W CB -0.223 29.221 29.460 -0.027 0.000 1.106 299 W HN -0.135 nan 8.180 nan 0.000 0.663 300 T N 0.388 115.026 114.554 0.141 0.000 2.570 300 T HA -0.323 4.052 4.350 0.042 0.000 0.266 300 T C 1.411 176.142 174.700 0.051 0.000 1.071 300 T CA 1.707 63.860 62.100 0.087 0.000 1.172 300 T CB -0.400 68.501 68.868 0.055 0.000 0.864 300 T HN 0.241 nan 8.240 nan 0.000 0.421 301 Q N 0.542 120.349 119.800 0.010 0.000 2.365 301 Q HA 0.205 4.570 4.340 0.042 0.000 0.203 301 Q C -0.107 175.912 176.000 0.030 0.000 0.929 301 Q CA -0.251 55.557 55.803 0.008 0.000 0.948 301 Q CB 0.213 28.937 28.738 -0.024 0.000 1.043 301 Q HN 0.301 nan 8.270 nan 0.000 0.505 302 V N 2.074 121.981 119.914 -0.012 0.000 2.614 302 V HA 0.006 4.151 4.120 0.042 0.000 0.291 302 V C 0.659 176.780 176.094 0.046 0.000 1.049 302 V CA -0.369 61.902 62.300 -0.047 0.000 1.038 302 V CB 1.285 32.990 31.823 -0.196 0.000 0.980 302 V HN 0.337 nan 8.190 nan 0.000 0.481 303 S N 2.759 118.501 115.700 0.071 0.000 2.563 303 S HA -0.016 4.479 4.470 0.042 0.000 0.284 303 S C 0.808 175.439 174.600 0.052 0.000 1.331 303 S CA -0.272 58.006 58.200 0.130 0.000 1.047 303 S CB 0.494 63.789 63.200 0.158 0.000 0.859 303 S HN 0.719 nan 8.310 nan 0.000 0.514 304 D N 2.285 122.741 120.400 0.094 0.000 2.182 304 D HA -0.099 4.566 4.640 0.042 0.000 0.201 304 D C 1.744 178.086 176.300 0.070 0.000 0.986 304 D CA 1.716 55.751 54.000 0.057 0.000 0.847 304 D CB -0.256 40.594 40.800 0.083 0.000 0.942 304 D HN 0.804 nan 8.370 nan 0.000 0.467 305 E N 0.535 120.838 120.200 0.172 0.000 2.072 305 E HA -0.036 4.339 4.350 0.042 0.000 0.191 305 E C 2.067 178.708 176.600 0.068 0.000 0.985 305 E CA 1.107 57.682 56.400 0.291 0.000 0.801 305 E CB -0.251 29.756 29.700 0.511 0.000 0.750 305 E HN 0.234 nan 8.360 nan 0.000 0.452 306 A N 1.382 124.040 122.820 -0.270 0.000 1.877 306 A HA -0.244 4.101 4.320 0.042 0.000 0.216 306 A C 1.888 179.152 177.584 -0.532 0.000 1.186 306 A CA 1.746 53.235 52.037 -0.914 0.000 0.620 306 A CB -0.362 17.981 19.000 -1.095 0.000 0.822 306 A HN 0.105 nan 8.150 nan 0.000 0.443 307 K N -0.518 119.648 120.400 -0.390 0.000 2.057 307 K HA -0.202 4.143 4.320 0.042 0.000 0.207 307 K C 2.370 178.848 176.600 -0.203 0.000 1.049 307 K CA 1.453 57.419 56.287 -0.535 0.000 0.931 307 K CB -0.217 31.861 32.500 -0.703 0.000 0.714 307 K HN 0.689 nan 8.250 nan 0.000 0.440 308 Q N 1.141 120.886 119.800 -0.092 0.000 2.084 308 Q HA -0.195 4.170 4.340 0.042 0.000 0.202 308 Q C 2.217 178.186 176.000 -0.052 0.000 0.978 308 Q CA 1.224 57.043 55.803 0.027 0.000 0.844 308 Q CB -0.051 28.773 28.738 0.142 0.000 0.898 308 Q HN 0.221 nan 8.270 nan 0.000 0.426 309 L N 0.341 121.395 121.223 -0.281 0.000 2.017 309 L HA -0.152 4.213 4.340 0.042 0.000 0.208 309 L C 2.268 179.000 176.870 -0.230 0.000 1.073 309 L CA 1.486 56.032 54.840 -0.489 0.000 0.745 309 L CB -0.782 40.864 42.059 -0.689 0.000 0.894 309 L HN 0.099 nan 8.230 nan 0.000 0.432 310 V N -0.164 119.639 119.914 -0.184 0.000 2.324 310 V HA -0.358 3.787 4.120 0.042 0.000 0.250 310 V C 2.628 178.738 176.094 0.027 0.000 1.060 310 V CA 2.228 64.490 62.300 -0.063 0.000 1.042 310 V CB -0.702 31.171 31.823 0.083 0.000 0.650 310 V HN 0.478 nan 8.190 nan 0.000 0.450 311 K N -0.399 120.104 120.400 0.171 0.000 2.057 311 K HA -0.109 4.236 4.320 0.042 0.000 0.207 311 K C 2.082 178.766 176.600 0.139 0.000 1.049 311 K CA 1.333 57.766 56.287 0.244 0.000 0.931 311 K CB -0.287 32.360 32.500 0.246 0.000 0.714 311 K HN 0.371 nan 8.250 nan 0.000 0.440 312 L N 0.347 121.617 121.223 0.078 0.000 2.093 312 L HA -0.154 4.212 4.340 0.042 0.000 0.208 312 L C 2.435 179.345 176.870 0.067 0.000 1.085 312 L CA 1.178 56.066 54.840 0.081 0.000 0.755 312 L CB -0.315 41.788 42.059 0.074 0.000 0.904 312 L HN 0.235 nan 8.230 nan 0.000 0.435 313 M N -0.808 118.792 119.600 0.000 0.000 2.254 313 M HA -0.100 4.406 4.480 0.042 0.000 0.265 313 M C 1.390 177.648 176.300 -0.071 0.000 1.066 313 M CA 1.337 56.627 55.300 -0.016 0.000 1.123 313 M CB -0.043 32.515 32.600 -0.070 0.000 1.388 313 M HN 0.180 nan 8.290 nan 0.000 0.425 314 L N 0.360 121.462 121.223 -0.202 0.000 2.783 314 L HA 0.149 4.514 4.340 0.042 0.000 0.236 314 L C 0.058 176.998 176.870 0.117 0.000 1.225 314 L CA -0.397 54.171 54.840 -0.453 0.000 1.026 314 L CB -0.769 40.730 42.059 -0.933 0.000 1.314 314 L HN 0.048 nan 8.230 nan 0.000 0.489 315 T N -0.718 113.984 114.554 0.246 0.000 2.853 315 T HA -0.071 4.304 4.350 0.042 0.000 0.298 315 T C 0.845 175.825 174.700 0.466 0.000 0.978 315 T CA 0.208 62.506 62.100 0.330 0.000 1.152 315 T CB 0.887 69.890 68.868 0.226 0.000 0.914 315 T HN 0.175 nan 8.240 nan 0.000 0.539 316 Y N 2.522 123.035 120.300 0.354 0.000 2.114 316 Y HA -0.061 4.513 4.550 0.040 0.000 0.284 316 Y C 1.573 177.547 175.900 0.123 0.000 1.143 316 Y CA 1.246 59.514 58.100 0.280 0.000 1.135 316 Y CB 0.263 38.832 38.460 0.182 0.000 0.980 316 Y HN 0.424 nan 8.280 nan 0.000 0.499 317 E N 1.225 121.589 120.200 0.274 0.000 2.265 317 E HA 0.047 4.422 4.350 0.042 0.000 0.272 317 E C -1.899 174.754 176.600 0.087 0.000 1.067 317 E CA -2.357 54.136 56.400 0.154 0.000 0.900 317 E CB 1.066 30.860 29.700 0.155 0.000 1.017 317 E HN 0.197 nan 8.360 nan 0.000 0.431 318 P HA -0.173 nan 4.420 nan 0.000 0.216 318 P C 1.219 178.551 177.300 0.053 0.000 1.150 318 P CA 1.514 64.631 63.100 0.029 0.000 0.837 318 P CB 0.197 31.891 31.700 -0.010 0.000 0.786 319 S N -0.848 114.881 115.700 0.047 0.000 2.447 319 S HA -0.077 4.418 4.470 0.042 0.000 0.233 319 S C 1.612 176.250 174.600 0.062 0.000 1.006 319 S CA 0.955 59.182 58.200 0.046 0.000 0.957 319 S CB -0.757 62.464 63.200 0.035 0.000 0.773 319 S HN 0.203 nan 8.310 nan 0.000 0.507 320 K N 0.398 120.846 120.400 0.081 0.000 2.352 320 K HA 0.229 4.574 4.320 0.042 0.000 0.194 320 K C 0.912 177.577 176.600 0.108 0.000 1.038 320 K CA -0.287 56.054 56.287 0.091 0.000 1.023 320 K CB 0.166 32.725 32.500 0.099 0.000 0.840 320 K HN 0.260 nan 8.250 nan 0.000 0.519 321 R N 2.593 123.165 120.500 0.121 0.000 2.570 321 R HA 0.048 4.413 4.340 0.042 0.000 0.277 321 R C 0.224 176.596 176.300 0.119 0.000 1.039 321 R CA -0.138 56.045 56.100 0.138 0.000 1.065 321 R CB 0.226 30.624 30.300 0.162 0.000 0.964 321 R HN 0.131 nan 8.270 nan 0.000 0.428 322 I N 1.263 121.904 120.570 0.120 0.000 2.993 322 I HA 0.101 4.296 4.170 0.042 0.000 0.286 322 I C 0.442 176.632 176.117 0.121 0.000 1.215 322 I CA -0.452 60.916 61.300 0.115 0.000 1.393 322 I CB 0.902 38.974 38.000 0.120 0.000 1.371 322 I HN 0.629 nan 8.210 nan 0.000 0.602 323 S N 3.876 119.646 115.700 0.117 0.000 2.614 323 S HA 0.495 4.991 4.470 0.042 0.000 0.265 323 S C 1.181 175.862 174.600 0.135 0.000 1.303 323 S CA -0.276 58.005 58.200 0.134 0.000 1.000 323 S CB 1.516 64.786 63.200 0.117 0.000 0.935 323 S HN 0.970 nan 8.310 nan 0.000 0.551 324 A N 0.618 123.530 122.820 0.154 0.000 1.908 324 A HA -0.130 4.215 4.320 0.042 0.000 0.218 324 A C 2.150 179.776 177.584 0.070 0.000 1.181 324 A CA 1.853 53.936 52.037 0.077 0.000 0.627 324 A CB -1.299 17.669 19.000 -0.054 0.000 0.818 324 A HN 1.013 nan 8.150 nan 0.000 0.445 325 E N -0.358 119.891 120.200 0.081 0.000 2.077 325 E HA -0.224 4.151 4.350 0.042 0.000 0.193 325 E C 1.938 178.593 176.600 0.092 0.000 0.989 325 E CA 1.387 57.834 56.400 0.078 0.000 0.800 325 E CB -0.111 29.634 29.700 0.075 0.000 0.746 325 E HN 0.760 nan 8.360 nan 0.000 0.452 326 E N -0.023 120.238 120.200 0.102 0.000 2.072 326 E HA -0.171 4.204 4.350 0.042 0.000 0.191 326 E C 1.998 178.693 176.600 0.158 0.000 0.985 326 E CA 0.848 57.319 56.400 0.119 0.000 0.801 326 E CB -0.103 29.667 29.700 0.117 0.000 0.750 326 E HN 0.326 nan 8.360 nan 0.000 0.452 327 A N 1.291 124.197 122.820 0.144 0.000 1.877 327 A HA -0.191 4.154 4.320 0.042 0.000 0.216 327 A C 2.184 179.876 177.584 0.179 0.000 1.186 327 A CA 1.195 53.325 52.037 0.155 0.000 0.620 327 A CB -0.649 18.411 19.000 0.101 0.000 0.822 327 A HN 0.260 nan 8.150 nan 0.000 0.443 328 L N 0.377 121.680 121.223 0.134 0.000 2.081 328 L HA -0.162 4.203 4.340 0.042 0.000 0.212 328 L C 1.221 178.169 176.870 0.130 0.000 1.080 328 L CA 2.181 57.093 54.840 0.121 0.000 0.754 328 L CB -0.571 41.541 42.059 0.089 0.000 0.893 328 L HN 0.385 nan 8.230 nan 0.000 0.433 329 N N -1.345 117.434 118.700 0.131 0.000 2.270 329 N HA -0.051 4.714 4.740 0.042 0.000 0.198 329 N C -0.009 175.579 175.510 0.130 0.000 1.117 329 N CA 0.017 53.131 53.050 0.106 0.000 0.845 329 N CB -0.289 38.245 38.487 0.077 0.000 0.980 329 N HN 0.487 nan 8.380 nan 0.000 0.486 330 H N 2.175 121.308 119.070 0.105 0.000 2.848 330 H HA 0.062 4.644 4.556 0.043 0.000 0.341 330 H C -1.442 173.970 175.328 0.140 0.000 1.060 330 H CA -0.926 55.199 56.048 0.128 0.000 1.444 330 H CB 1.620 31.480 29.762 0.163 0.000 1.446 330 H HN -0.106 nan 8.280 nan 0.000 0.583 331 P HA -0.225 nan 4.420 nan 0.000 0.219 331 P C 1.359 178.792 177.300 0.221 0.000 1.153 331 P CA 1.654 64.723 63.100 -0.052 0.000 0.865 331 P CB -0.221 31.370 31.700 -0.182 0.000 0.788 332 W N 0.101 121.629 121.300 0.380 0.000 2.358 332 W HA -0.164 4.520 4.660 0.040 0.000 0.303 332 W C 1.928 178.624 176.519 0.294 0.000 1.208 332 W CA 1.319 58.880 57.345 0.359 0.000 1.274 332 W CB -0.658 28.963 29.460 0.267 0.000 1.138 332 W HN -0.208 nan 8.180 nan 0.000 0.515 333 I N -0.074 120.630 120.570 0.223 0.000 2.202 333 I HA -0.249 3.947 4.170 0.042 0.000 0.242 333 I C 2.221 178.292 176.117 -0.078 0.000 1.091 333 I CA 1.309 62.585 61.300 -0.040 0.000 1.368 333 I CB -1.751 36.313 38.000 0.107 0.000 1.058 333 I HN -0.133 nan 8.210 nan 0.000 0.410 334 V N 1.558 121.469 119.914 -0.004 0.000 2.255 334 V HA -0.317 3.828 4.120 0.042 0.000 0.247 334 V C 2.686 178.711 176.094 -0.114 0.000 1.051 334 V CA 2.269 64.541 62.300 -0.046 0.000 1.018 334 V CB -0.845 30.962 31.823 -0.026 0.000 0.641 334 V HN 0.448 nan 8.190 nan 0.000 0.445 335 K N -0.493 119.820 120.400 -0.146 0.000 2.025 335 K HA -0.163 4.182 4.320 0.042 0.000 0.207 335 K C 2.032 178.358 176.600 -0.456 0.000 1.049 335 K CA 1.973 58.079 56.287 -0.303 0.000 0.933 335 K CB -0.262 32.021 32.500 -0.362 0.000 0.714 335 K HN 0.406 nan 8.250 nan 0.000 0.438 336 F N 0.356 120.067 119.950 -0.398 0.000 2.615 336 F HA -0.008 4.549 4.527 0.050 0.000 0.297 336 F C 2.128 177.712 175.800 -0.360 0.000 1.124 336 F CA 0.230 57.954 58.000 -0.460 0.000 1.451 336 F CB 0.056 38.585 39.000 -0.784 0.000 1.103 336 F HN 0.123 nan 8.300 nan 0.000 0.569 337 C N -1.017 118.178 119.300 -0.175 0.000 2.594 337 C HA -0.002 4.483 4.460 0.042 0.000 0.265 337 C C 2.566 177.491 174.990 -0.107 0.000 1.351 337 C CA 0.557 59.496 59.018 -0.133 0.000 1.744 337 C CB -1.268 26.404 27.740 -0.115 0.000 1.890 337 C HN 0.300 nan 8.230 nan 0.000 0.551 338 S N 0.302 115.926 115.700 -0.126 0.000 2.547 338 S HA -0.064 4.431 4.470 0.042 0.000 0.235 338 S C 0.665 175.206 174.600 -0.099 0.000 0.980 338 S CA 0.865 59.000 58.200 -0.108 0.000 0.941 338 S CB -0.123 63.003 63.200 -0.124 0.000 0.763 338 S HN 0.744 nan 8.310 nan 0.000 0.532 345 G N 0.563 109.376 108.800 0.021 0.000 2.655 345 G HA2 0.298 4.283 3.960 0.042 0.000 0.217 345 G HA3 0.298 4.283 3.960 0.042 0.000 0.217 345 G C 1.403 176.268 174.900 -0.058 0.000 1.279 345 G CA 1.859 46.949 45.100 -0.017 0.000 0.870 345 G HN 1.285 nan 8.290 nan 0.000 0.560 346 K N 0.081 120.409 120.400 -0.120 0.000 2.442 346 K HA 0.038 4.383 4.320 0.042 0.000 0.198 346 K C 1.076 177.384 176.600 -0.486 0.000 1.042 346 K CA 1.496 57.590 56.287 -0.322 0.000 0.958 346 K CB -0.689 31.548 32.500 -0.439 0.000 0.766 346 K HN 0.728 nan 8.250 nan 0.000 0.474 347 H N -1.000 118.102 119.070 0.053 0.000 2.674 347 H HA 0.550 5.129 4.556 0.038 0.000 0.235 347 H C 0.225 175.525 175.328 -0.047 0.000 1.330 347 H CA -0.363 55.704 56.048 0.031 0.000 1.052 347 H CB 0.595 30.442 29.762 0.142 0.000 1.954 347 H HN 0.478 nan 8.280 nan 0.000 0.566 348 A N 0.904 123.730 122.820 0.011 0.000 2.406 348 A HA 0.350 4.696 4.320 0.042 0.000 0.243 348 A C 0.316 177.870 177.584 -0.049 0.000 1.082 348 A CA -0.174 51.847 52.037 -0.027 0.000 0.786 348 A CB 0.387 19.372 19.000 -0.026 0.000 1.029 348 A HN 0.617 nan 8.150 nan 0.000 0.495 349 L N 1.945 123.144 121.223 -0.041 0.000 3.083 349 L HA 0.131 4.496 4.340 0.042 0.000 0.286 349 L C 1.061 177.936 176.870 0.008 0.000 1.307 349 L CA -0.155 54.664 54.840 -0.034 0.000 0.897 349 L CB 0.113 42.179 42.059 0.012 0.000 1.306 349 L HN 0.893 nan 8.230 nan 0.000 0.569 350 T N -0.385 114.161 114.554 -0.015 0.000 2.746 350 T HA -0.131 4.245 4.350 0.042 0.000 0.267 350 T C 1.971 176.649 174.700 -0.037 0.000 1.039 350 T CA 1.756 63.849 62.100 -0.012 0.000 1.142 350 T CB 0.018 68.876 68.868 -0.017 0.000 0.866 350 T HN 0.624 nan 8.240 nan 0.000 0.444 351 G N 1.180 109.945 108.800 -0.058 0.000 2.402 351 G HA2 -0.013 3.972 3.960 0.042 0.000 0.216 351 G HA3 -0.013 3.972 3.960 0.042 0.000 0.216 351 G C 1.872 176.720 174.900 -0.087 0.000 1.162 351 G CA 0.862 45.923 45.100 -0.064 0.000 0.777 351 G HN 0.572 nan 8.290 nan 0.000 0.539 352 A N 0.659 123.397 122.820 -0.137 0.000 1.892 352 A HA -0.069 4.277 4.320 0.042 0.000 0.218 352 A C 2.383 179.867 177.584 -0.166 0.000 1.188 352 A CA 1.909 53.831 52.037 -0.192 0.000 0.631 352 A CB -0.583 18.282 19.000 -0.226 0.000 0.822 352 A HN 0.512 nan 8.150 nan 0.000 0.447 353 L N 0.083 121.232 121.223 -0.124 0.000 2.046 353 L HA -0.043 4.322 4.340 0.042 0.000 0.208 353 L C 2.394 179.187 176.870 -0.129 0.000 1.077 353 L CA 2.462 57.199 54.840 -0.171 0.000 0.747 353 L CB -1.141 40.861 42.059 -0.094 0.000 0.896 353 L HN 0.306 nan 8.230 nan 0.000 0.432 354 G N -0.718 108.033 108.800 -0.081 0.000 2.421 354 G HA2 -0.313 3.672 3.960 0.042 0.000 0.216 354 G HA3 -0.313 3.672 3.960 0.042 0.000 0.216 354 G C 1.429 176.304 174.900 -0.041 0.000 1.171 354 G CA 0.837 45.901 45.100 -0.059 0.000 0.775 354 G HN 0.473 nan 8.290 nan 0.000 0.543 355 N N 0.451 119.135 118.700 -0.026 0.000 2.069 355 N HA -0.077 4.688 4.740 0.042 0.000 0.191 355 N C 2.277 177.813 175.510 0.043 0.000 1.031 355 N CA 1.072 54.141 53.050 0.031 0.000 0.852 355 N CB -0.412 38.121 38.487 0.077 0.000 1.018 355 N HN 0.290 nan 8.380 nan 0.000 0.423 356 M N 0.914 120.484 119.600 -0.049 0.000 2.108 356 M HA -0.154 4.352 4.480 0.042 0.000 0.261 356 M C 1.859 178.162 176.300 0.006 0.000 1.066 356 M CA 1.469 56.739 55.300 -0.049 0.000 1.107 356 M CB -0.228 32.203 32.600 -0.282 0.000 1.356 356 M HN 0.096 nan 8.290 nan 0.000 0.406 357 K N 0.059 120.428 120.400 -0.051 0.000 2.063 357 K HA -0.219 4.126 4.320 0.042 0.000 0.208 357 K C 2.033 178.629 176.600 -0.006 0.000 1.048 357 K CA 1.468 57.729 56.287 -0.042 0.000 0.928 357 K CB -0.221 32.237 32.500 -0.069 0.000 0.713 357 K HN 0.268 nan 8.250 nan 0.000 0.442 358 K N 0.365 120.776 120.400 0.018 0.000 2.031 358 K HA -0.146 4.199 4.320 0.042 0.000 0.205 358 K C 2.073 178.748 176.600 0.125 0.000 1.049 358 K CA 1.056 57.364 56.287 0.035 0.000 0.939 358 K CB -0.169 32.351 32.500 0.033 0.000 0.717 358 K HN 0.017 nan 8.250 nan 0.000 0.438 359 F N 2.327 122.295 119.950 0.029 0.000 2.046 359 F HA -0.255 4.289 4.527 0.027 0.000 0.297 359 F C 2.535 178.393 175.800 0.097 0.000 1.123 359 F CA 2.260 60.297 58.000 0.061 0.000 1.199 359 F CB -0.764 38.263 39.000 0.045 0.000 0.972 359 F HN 0.146 nan 8.300 nan 0.000 0.474 360 Q N 0.748 120.503 119.800 -0.075 0.000 2.050 360 Q HA -0.174 4.191 4.340 0.042 0.000 0.202 360 Q C 2.394 178.352 176.000 -0.069 0.000 0.980 360 Q CA 2.753 58.485 55.803 -0.118 0.000 0.840 360 Q CB -0.612 28.168 28.738 0.070 0.000 0.898 360 Q HN 0.557 nan 8.270 nan 0.000 0.424 361 S N -0.648 115.057 115.700 0.009 0.000 2.368 361 S HA -0.195 4.300 4.470 0.042 0.000 0.225 361 S C 2.105 176.798 174.600 0.155 0.000 1.030 361 S CA 1.435 59.686 58.200 0.085 0.000 0.999 361 S CB -0.937 62.314 63.200 0.085 0.000 0.844 361 S HN 0.543 nan 8.310 nan 0.000 0.459 362 S N 1.797 117.586 115.700 0.149 0.000 2.368 362 S HA -0.127 4.368 4.470 0.042 0.000 0.224 362 S C 2.078 176.646 174.600 -0.054 0.000 1.029 362 S CA 0.787 59.048 58.200 0.103 0.000 0.988 362 S CB -0.686 62.611 63.200 0.161 0.000 0.838 362 S HN 0.473 nan 8.310 nan 0.000 0.462 363 Q N 1.258 120.973 119.800 -0.141 0.000 2.096 363 Q HA -0.019 4.346 4.340 0.042 0.000 0.204 363 Q C 2.169 178.128 176.000 -0.068 0.000 0.982 363 Q CA 1.162 56.880 55.803 -0.142 0.000 0.850 363 Q CB -0.380 28.179 28.738 -0.298 0.000 0.901 363 Q HN 0.484 nan 8.270 nan 0.000 0.422 364 K N 0.665 121.035 120.400 -0.050 0.000 2.097 364 K HA -0.083 4.262 4.320 0.042 0.000 0.205 364 K C 2.119 178.716 176.600 -0.004 0.000 1.050 364 K CA 0.418 56.700 56.287 -0.008 0.000 0.938 364 K CB -0.370 32.141 32.500 0.018 0.000 0.718 364 K HN 0.134 nan 8.250 nan 0.000 0.442 365 L N 0.870 122.067 121.223 -0.043 0.000 2.109 365 L HA -0.033 4.333 4.340 0.042 0.000 0.207 365 L C 2.115 178.937 176.870 -0.079 0.000 1.086 365 L CA 1.733 56.517 54.840 -0.094 0.000 0.760 365 L CB -0.673 41.173 42.059 -0.355 0.000 0.910 365 L HN 0.091 nan 8.230 nan 0.000 0.437 366 A N -0.898 121.864 122.820 -0.097 0.000 1.877 366 A HA -0.295 4.050 4.320 0.042 0.000 0.216 366 A C 2.320 179.892 177.584 -0.020 0.000 1.186 366 A CA 1.872 53.866 52.037 -0.072 0.000 0.620 366 A CB -0.783 18.182 19.000 -0.057 0.000 0.822 366 A HN 0.645 nan 8.150 nan 0.000 0.443 367 Q N -0.497 119.301 119.800 -0.003 0.000 2.061 367 Q HA -0.178 4.188 4.340 0.042 0.000 0.204 367 Q C 2.200 178.225 176.000 0.041 0.000 0.984 367 Q CA 1.936 57.751 55.803 0.019 0.000 0.846 367 Q CB -0.393 28.356 28.738 0.018 0.000 0.902 367 Q HN 0.590 nan 8.270 nan 0.000 0.421 368 A N 0.654 123.505 122.820 0.053 0.000 1.940 368 A HA -0.157 4.188 4.320 0.042 0.000 0.219 368 A C 2.255 179.910 177.584 0.119 0.000 1.176 368 A CA 1.844 53.937 52.037 0.093 0.000 0.631 368 A CB -0.970 18.095 19.000 0.108 0.000 0.814 368 A HN 0.592 nan 8.150 nan 0.000 0.446 369 A N -1.097 121.773 122.820 0.084 0.000 1.873 369 A HA -0.063 4.282 4.320 0.042 0.000 0.215 369 A C 2.205 179.849 177.584 0.100 0.000 1.186 369 A CA 1.772 53.849 52.037 0.068 0.000 0.616 369 A CB -0.476 18.526 19.000 0.004 0.000 0.823 369 A HN 0.416 nan 8.150 nan 0.000 0.442 370 M N -0.987 118.649 119.600 0.061 0.000 2.080 370 M HA -0.139 4.366 4.480 0.042 0.000 0.260 370 M C 2.102 178.442 176.300 0.066 0.000 1.068 370 M CA 1.410 56.745 55.300 0.059 0.000 1.109 370 M CB -1.124 31.498 32.600 0.036 0.000 1.342 370 M HN 0.356 nan 8.290 nan 0.000 0.405 371 L N -0.840 120.429 121.223 0.077 0.000 2.083 371 L HA -0.193 4.172 4.340 0.042 0.000 0.209 371 L C 2.263 179.186 176.870 0.088 0.000 1.083 371 L CA 1.598 56.480 54.840 0.070 0.000 0.752 371 L CB -1.068 41.036 42.059 0.076 0.000 0.899 371 L HN 0.194 nan 8.230 nan 0.000 0.433 372 F N -0.665 119.280 119.950 -0.009 0.000 2.128 372 F HA -0.207 4.345 4.527 0.043 0.000 0.295 372 F C 2.415 178.194 175.800 -0.034 0.000 1.100 372 F CA 1.440 59.426 58.000 -0.023 0.000 1.260 372 F CB -0.134 38.839 39.000 -0.046 0.000 1.009 372 F HN -0.016 nan 8.300 nan 0.000 0.476 373 M N 0.139 119.756 119.600 0.027 0.000 2.159 373 M HA -0.104 4.401 4.480 0.042 0.000 0.263 373 M C 2.481 178.715 176.300 -0.110 0.000 1.063 373 M CA 1.662 56.924 55.300 -0.064 0.000 1.110 373 M CB -1.178 31.462 32.600 0.067 0.000 1.374 373 M HN 0.362 nan 8.290 nan 0.000 0.411 374 G N -0.526 108.239 108.800 -0.058 0.000 2.446 374 G HA2 -0.214 3.771 3.960 0.042 0.000 0.217 374 G HA3 -0.214 3.771 3.960 0.042 0.000 0.217 374 G C 1.596 176.439 174.900 -0.094 0.000 1.168 374 G CA 1.285 46.352 45.100 -0.055 0.000 0.771 374 G HN 0.431 nan 8.290 nan 0.000 0.551 375 S N -0.291 115.329 115.700 -0.134 0.000 2.383 375 S HA -0.098 4.397 4.470 0.042 0.000 0.227 375 S C 2.357 176.831 174.600 -0.209 0.000 1.026 375 S CA 1.471 59.579 58.200 -0.153 0.000 0.981 375 S CB -0.124 62.987 63.200 -0.149 0.000 0.818 375 S HN 0.395 nan 8.310 nan 0.000 0.472 376 K N 1.326 121.525 120.400 -0.336 0.000 2.057 376 K HA 0.107 4.453 4.320 0.042 0.000 0.207 376 K C 1.976 178.481 176.600 -0.159 0.000 1.049 376 K CA 0.775 56.875 56.287 -0.310 0.000 0.931 376 K CB -0.889 31.354 32.500 -0.428 0.000 0.714 376 K HN 0.509 nan 8.250 nan 0.000 0.440 377 L N 0.265 121.415 121.223 -0.121 0.000 2.056 377 L HA -0.105 4.260 4.340 0.042 0.000 0.207 377 L C 2.781 179.630 176.870 -0.035 0.000 1.078 377 L CA 1.973 56.775 54.840 -0.062 0.000 0.749 377 L CB -0.808 41.224 42.059 -0.045 0.000 0.901 377 L HN 0.328 nan 8.230 nan 0.000 0.433 378 T N -1.257 113.272 114.554 -0.041 0.000 2.746 378 T HA -0.176 4.200 4.350 0.042 0.000 0.267 378 T C 1.916 176.619 174.700 0.004 0.000 1.039 378 T CA 1.885 63.980 62.100 -0.007 0.000 1.142 378 T CB -0.284 68.571 68.868 -0.021 0.000 0.866 378 T HN 0.320 nan 8.240 nan 0.000 0.444 379 T N 1.913 116.447 114.554 -0.034 0.000 2.746 379 T HA -0.051 4.324 4.350 0.042 0.000 0.267 379 T C 2.466 177.152 174.700 -0.022 0.000 1.039 379 T CA 1.567 63.649 62.100 -0.031 0.000 1.142 379 T CB -0.862 67.969 68.868 -0.062 0.000 0.866 379 T HN 0.418 nan 8.240 nan 0.000 0.444 380 L N 1.112 122.317 121.223 -0.029 0.000 2.093 380 L HA 0.094 4.459 4.340 0.042 0.000 0.208 380 L C 2.376 179.240 176.870 -0.009 0.000 1.085 380 L CA 2.169 56.996 54.840 -0.022 0.000 0.755 380 L CB -1.469 40.573 42.059 -0.028 0.000 0.904 380 L HN 0.369 nan 8.230 nan 0.000 0.435 381 E N -0.522 119.692 120.200 0.023 0.000 2.031 381 E HA -0.251 4.124 4.350 0.042 0.000 0.193 381 E C 2.159 178.768 176.600 0.016 0.000 0.994 381 E CA 1.425 57.867 56.400 0.070 0.000 0.800 381 E CB -0.081 29.729 29.700 0.184 0.000 0.752 381 E HN 0.827 nan 8.360 nan 0.000 0.447 382 E N -0.029 120.199 120.200 0.047 0.000 2.204 382 E HA -0.117 4.258 4.350 0.042 0.000 0.194 382 E C 2.055 178.589 176.600 -0.111 0.000 0.989 382 E CA 1.080 57.466 56.400 -0.023 0.000 0.824 382 E CB 0.023 29.751 29.700 0.048 0.000 0.756 382 E HN 0.172 nan 8.360 nan 0.000 0.477 383 T N 1.335 115.852 114.554 -0.061 0.000 2.622 383 T HA -0.164 4.211 4.350 0.042 0.000 0.266 383 T C 1.748 176.397 174.700 -0.084 0.000 1.047 383 T CA 1.147 63.219 62.100 -0.047 0.000 1.159 383 T CB -0.107 68.751 68.868 -0.017 0.000 0.863 383 T HN 0.090 nan 8.240 nan 0.000 0.422 384 K N 0.437 120.779 120.400 -0.098 0.000 2.097 384 K HA -0.136 4.209 4.320 0.042 0.000 0.206 384 K C 2.447 178.914 176.600 -0.223 0.000 1.049 384 K CA 1.302 57.518 56.287 -0.118 0.000 0.933 384 K CB -0.127 32.316 32.500 -0.093 0.000 0.717 384 K HN 0.254 nan 8.250 nan 0.000 0.442 385 E N 1.307 121.290 120.200 -0.361 0.000 2.047 385 E HA -0.152 4.223 4.350 0.042 0.000 0.191 385 E C 1.820 178.115 176.600 -0.509 0.000 0.987 385 E CA 0.747 56.785 56.400 -0.603 0.000 0.799 385 E CB -0.179 28.816 29.700 -1.175 0.000 0.752 385 E HN 0.083 nan 8.360 nan 0.000 0.449 386 L N 0.368 121.330 121.223 -0.434 0.000 2.083 386 L HA -0.118 4.247 4.340 0.042 0.000 0.209 386 L C 2.127 178.707 176.870 -0.484 0.000 1.083 386 L CA 2.049 56.570 54.840 -0.531 0.000 0.752 386 L CB -0.824 40.981 42.059 -0.424 0.000 0.899 386 L HN 0.174 nan 8.230 nan 0.000 0.433 387 T N -1.521 112.913 114.554 -0.201 0.000 2.746 387 T HA -0.227 4.149 4.350 0.042 0.000 0.267 387 T C 1.900 176.541 174.700 -0.097 0.000 1.039 387 T CA 1.625 63.716 62.100 -0.015 0.000 1.142 387 T CB -0.241 68.670 68.868 0.070 0.000 0.866 387 T HN 0.393 nan 8.240 nan 0.000 0.444 388 Q N 0.231 119.926 119.800 -0.174 0.000 2.079 388 Q HA 0.041 4.406 4.340 0.042 0.000 0.200 388 Q C 2.521 178.392 176.000 -0.215 0.000 0.974 388 Q CA 0.903 56.603 55.803 -0.172 0.000 0.840 388 Q CB -0.640 27.978 28.738 -0.200 0.000 0.898 388 Q HN 0.725 nan 8.270 nan 0.000 0.430 389 I N -0.464 119.914 120.570 -0.320 0.000 2.113 389 I HA -0.210 3.985 4.170 0.042 0.000 0.238 389 I C 2.114 178.084 176.117 -0.246 0.000 1.070 389 I CA 1.767 62.876 61.300 -0.317 0.000 1.332 389 I CB -0.422 37.313 38.000 -0.443 0.000 1.044 389 I HN 0.280 nan 8.210 nan 0.000 0.402 390 F N 0.358 120.051 119.950 -0.428 0.000 2.202 390 F HA -0.228 4.324 4.527 0.042 0.000 0.301 390 F C 2.810 178.137 175.800 -0.789 0.000 1.082 390 F CA 0.660 58.221 58.000 -0.732 0.000 1.313 390 F CB -0.245 38.029 39.000 -1.210 0.000 1.024 390 F HN -0.007 nan 8.300 nan 0.000 0.495 391 R N 0.778 121.063 120.500 -0.359 0.000 2.092 391 R HA -0.195 4.170 4.340 0.042 0.000 0.231 391 R C 2.592 178.868 176.300 -0.040 0.000 1.119 391 R CA 1.611 57.658 56.100 -0.088 0.000 0.970 391 R CB -0.435 29.885 30.300 0.033 0.000 0.864 391 R HN 0.369 nan 8.270 nan 0.000 0.440 392 Q N 0.502 120.260 119.800 -0.070 0.000 2.123 392 Q HA -0.036 4.329 4.340 0.042 0.000 0.199 392 Q C 2.055 178.040 176.000 -0.025 0.000 0.966 392 Q CA 1.393 57.171 55.803 -0.041 0.000 0.845 392 Q CB -0.604 28.101 28.738 -0.055 0.000 0.907 392 Q HN 0.456 nan 8.270 nan 0.000 0.439 393 L N 0.866 122.068 121.223 -0.036 0.000 2.478 393 L HA 0.051 4.416 4.340 0.042 0.000 0.223 393 L C 0.800 177.672 176.870 0.003 0.000 1.140 393 L CA 0.215 55.048 54.840 -0.012 0.000 0.842 393 L CB 0.262 42.322 42.059 0.001 0.000 0.953 393 L HN 0.337 nan 8.230 nan 0.000 0.452 394 D N 0.148 120.554 120.400 0.010 0.000 2.551 394 D HA 0.007 4.672 4.640 0.042 0.000 0.223 394 D C 0.974 177.315 176.300 0.068 0.000 1.144 394 D CA 0.107 54.152 54.000 0.074 0.000 1.025 394 D CB -0.069 40.837 40.800 0.176 0.000 1.085 394 D HN 0.184 nan 8.370 nan 0.000 0.506 395 N N 1.666 120.399 118.700 0.055 0.000 2.036 395 N HA -0.232 4.533 4.740 0.042 0.000 0.195 395 N C 1.281 176.820 175.510 0.047 0.000 1.037 395 N CA 1.216 54.292 53.050 0.043 0.000 0.855 395 N CB -0.079 38.428 38.487 0.034 0.000 1.033 395 N HN 0.402 nan 8.380 nan 0.000 0.423 396 N N 0.459 119.195 118.700 0.061 0.000 2.461 396 N HA 0.016 4.781 4.740 0.042 0.000 0.188 396 N C 0.877 176.422 175.510 0.058 0.000 1.134 396 N CA 0.923 54.007 53.050 0.056 0.000 0.878 396 N CB -0.277 38.247 38.487 0.061 0.000 0.972 396 N HN 0.269 nan 8.380 nan 0.000 0.456 397 G N 1.567 110.409 108.800 0.071 0.000 2.221 397 G HA2 -0.295 3.690 3.960 0.042 0.000 0.265 397 G HA3 -0.295 3.690 3.960 0.042 0.000 0.265 397 G C 0.180 175.113 174.900 0.055 0.000 1.041 397 G CA 0.531 45.673 45.100 0.070 0.000 0.807 397 G HN 0.676 nan 8.290 nan 0.000 0.502 398 D N -0.658 119.779 120.400 0.062 0.000 2.339 398 D HA 0.331 4.997 4.640 0.042 0.000 0.217 398 D C 1.713 177.987 176.300 -0.044 0.000 1.050 398 D CA 0.457 54.474 54.000 0.028 0.000 0.856 398 D CB -0.558 40.287 40.800 0.074 0.000 0.922 398 D HN 1.539 nan 8.370 nan 0.000 0.518 399 G N 0.224 109.003 108.800 -0.035 0.000 2.198 399 G HA2 -0.295 3.690 3.960 0.042 0.000 0.260 399 G HA3 -0.295 3.690 3.960 0.042 0.000 0.260 399 G C -0.181 174.504 174.900 -0.359 0.000 1.025 399 G CA 0.323 45.277 45.100 -0.244 0.000 0.769 399 G HN 0.512 nan 8.290 nan 0.000 0.507 400 Q N -1.445 118.239 119.800 -0.193 0.000 2.389 400 Q HA 0.838 5.203 4.340 0.042 0.000 0.277 400 Q C -0.379 175.386 176.000 -0.391 0.000 1.082 400 Q CA -0.804 54.727 55.803 -0.454 0.000 0.810 400 Q CB 2.453 30.643 28.738 -0.914 0.000 1.374 400 Q HN 0.287 nan 8.270 nan 0.000 0.422 401 L N 1.129 122.086 121.223 -0.443 0.000 2.434 401 L HA 0.504 4.869 4.340 0.042 0.000 0.260 401 L C -1.035 175.767 176.870 -0.114 0.000 0.983 401 L CA -1.105 53.611 54.840 -0.207 0.000 0.820 401 L CB 2.107 43.992 42.059 -0.290 0.000 1.361 401 L HN 0.732 nan 8.230 nan 0.000 0.410 402 D N 0.158 120.628 120.400 0.116 0.000 2.432 402 D HA 0.235 4.900 4.640 0.042 0.000 0.258 402 D C 0.873 177.164 176.300 -0.016 0.000 1.146 402 D CA -0.636 53.436 54.000 0.121 0.000 1.015 402 D CB 0.923 41.827 40.800 0.173 0.000 1.107 402 D HN 0.386 nan 8.370 nan 0.000 0.529 403 R N -0.414 120.084 120.500 -0.004 0.000 2.113 403 R HA -0.237 4.128 4.340 0.042 0.000 0.244 403 R C 2.334 178.611 176.300 -0.039 0.000 1.142 403 R CA 2.843 58.925 56.100 -0.029 0.000 0.953 403 R CB -0.595 29.705 30.300 0.000 0.000 0.860 403 R HN 0.605 nan 8.270 nan 0.000 0.438 404 K N 1.017 121.408 120.400 -0.015 0.000 2.097 404 K HA -0.174 4.171 4.320 0.042 0.000 0.206 404 K C 1.856 178.449 176.600 -0.012 0.000 1.049 404 K CA 1.852 58.135 56.287 -0.007 0.000 0.933 404 K CB -0.589 31.912 32.500 0.002 0.000 0.717 404 K HN 0.527 nan 8.250 nan 0.000 0.442 405 E N 0.196 120.379 120.200 -0.027 0.000 2.047 405 E HA -0.050 4.325 4.350 0.042 0.000 0.191 405 E C 2.175 178.728 176.600 -0.079 0.000 0.987 405 E CA 1.136 57.512 56.400 -0.040 0.000 0.799 405 E CB -0.249 29.424 29.700 -0.045 0.000 0.752 405 E HN 0.461 nan 8.360 nan 0.000 0.449 406 L N 0.659 121.762 121.223 -0.200 0.000 2.042 406 L HA -0.233 4.132 4.340 0.042 0.000 0.210 406 L C 2.437 179.293 176.870 -0.023 0.000 1.076 406 L CA 1.063 55.700 54.840 -0.337 0.000 0.749 406 L CB -0.382 41.349 42.059 -0.546 0.000 0.893 406 L HN 0.180 nan 8.230 nan 0.000 0.432 407 I N 0.053 120.619 120.570 -0.006 0.000 2.179 407 I HA -0.280 3.915 4.170 0.042 0.000 0.242 407 I C 3.135 179.329 176.117 0.128 0.000 1.088 407 I CA 1.664 63.007 61.300 0.072 0.000 1.357 407 I CB -0.692 37.327 38.000 0.031 0.000 1.051 407 I HN 0.343 nan 8.210 nan 0.000 0.409 408 E N 1.020 121.271 120.200 0.086 0.000 2.118 408 E HA -0.172 4.203 4.350 0.042 0.000 0.195 408 E C 2.307 178.968 176.600 0.102 0.000 0.992 408 E CA 1.498 57.946 56.400 0.079 0.000 0.804 408 E CB -1.570 28.158 29.700 0.048 0.000 0.741 408 E HN 0.645 nan 8.360 nan 0.000 0.458 409 G N -1.487 107.425 108.800 0.186 0.000 2.403 409 G HA2 -0.159 3.826 3.960 0.042 0.000 0.216 409 G HA3 -0.159 3.826 3.960 0.042 0.000 0.216 409 G C 1.666 176.571 174.900 0.009 0.000 1.154 409 G CA 0.995 46.188 45.100 0.156 0.000 0.784 409 G HN 0.532 nan 8.290 nan 0.000 0.538 410 Y N 1.170 121.503 120.300 0.056 0.000 2.181 410 Y HA -0.092 4.483 4.550 0.042 0.000 0.288 410 Y C 2.954 178.869 175.900 0.026 0.000 1.146 410 Y CA 1.992 60.118 58.100 0.043 0.000 1.164 410 Y CB -0.131 38.407 38.460 0.130 0.000 0.982 410 Y HN 0.146 nan 8.280 nan 0.000 0.515 411 R N 0.689 121.303 120.500 0.190 0.000 2.096 411 R HA -0.214 4.151 4.340 0.042 0.000 0.240 411 R C 2.037 178.351 176.300 0.023 0.000 1.139 411 R CA 2.208 58.373 56.100 0.108 0.000 0.952 411 R CB -0.232 30.128 30.300 0.099 0.000 0.854 411 R HN 0.285 nan 8.270 nan 0.000 0.436 412 K N 0.177 120.571 120.400 -0.009 0.000 2.211 412 K HA -0.126 4.219 4.320 0.042 0.000 0.203 412 K C 1.992 178.560 176.600 -0.053 0.000 1.050 412 K CA 0.893 57.160 56.287 -0.034 0.000 0.945 412 K CB -0.116 32.347 32.500 -0.060 0.000 0.732 412 K HN 0.150 nan 8.250 nan 0.000 0.451 413 L N 0.841 121.981 121.223 -0.137 0.000 2.156 413 L HA -0.100 4.265 4.340 0.042 0.000 0.208 413 L C 1.944 178.806 176.870 -0.013 0.000 1.095 413 L CA 1.460 56.221 54.840 -0.132 0.000 0.770 413 L CB -0.153 41.720 42.059 -0.311 0.000 0.914 413 L HN 0.117 nan 8.230 nan 0.000 0.439 414 M N -0.776 118.781 119.600 -0.071 0.000 2.132 414 M HA -0.156 4.349 4.480 0.042 0.000 0.263 414 M C 2.591 178.907 176.300 0.025 0.000 1.065 414 M CA 2.045 57.331 55.300 -0.023 0.000 1.122 414 M CB -1.837 30.758 32.600 -0.009 0.000 1.365 414 M HN 0.526 nan 8.290 nan 0.000 0.411 415 Q N -0.234 119.592 119.800 0.043 0.000 2.226 415 Q HA -0.152 4.214 4.340 0.042 0.000 0.204 415 Q C 1.167 177.220 176.000 0.087 0.000 0.975 415 Q CA 1.518 57.352 55.803 0.052 0.000 0.866 415 Q CB -1.071 27.698 28.738 0.050 0.000 0.915 415 Q HN 0.728 nan 8.270 nan 0.000 0.440 427 S N 0.698 116.424 115.700 0.045 0.000 2.423 427 S HA 0.263 4.759 4.470 0.042 0.000 0.231 427 S C 2.159 176.781 174.600 0.038 0.000 1.014 427 S CA 2.362 60.591 58.200 0.047 0.000 0.965 427 S CB -0.837 62.385 63.200 0.037 0.000 0.785 427 S HN 1.346 nan 8.310 nan 0.000 0.495 428 Q N 0.205 120.022 119.800 0.030 0.000 2.119 428 Q HA 0.191 4.556 4.340 0.042 0.000 0.201 428 Q C 2.488 178.501 176.000 0.023 0.000 0.972 428 Q CA 2.093 57.909 55.803 0.022 0.000 0.847 428 Q CB -1.771 26.977 28.738 0.017 0.000 0.903 428 Q HN 1.287 nan 8.270 nan 0.000 0.433 429 I N 0.506 121.096 120.570 0.034 0.000 2.353 429 I HA 0.166 4.361 4.170 0.042 0.000 0.248 429 I C 2.487 178.624 176.117 0.032 0.000 1.119 429 I CA 2.316 63.638 61.300 0.037 0.000 1.417 429 I CB -1.696 36.337 38.000 0.054 0.000 1.078 429 I HN 0.736 nan 8.210 nan 0.000 0.421 430 E N 0.784 121.013 120.200 0.048 0.000 2.150 430 E HA 0.033 4.408 4.350 0.042 0.000 0.193 430 E C 2.455 179.006 176.600 -0.081 0.000 0.985 430 E CA 1.609 58.023 56.400 0.023 0.000 0.814 430 E CB -1.083 28.697 29.700 0.134 0.000 0.752 430 E HN 1.267 nan 8.360 nan 0.000 0.466 431 A N 0.585 123.388 122.820 -0.029 0.000 1.969 431 A HA 0.137 4.482 4.320 0.042 0.000 0.218 431 A C 2.470 180.031 177.584 -0.039 0.000 1.169 431 A CA 2.309 54.327 52.037 -0.032 0.000 0.635 431 A CB -0.699 18.297 19.000 -0.006 0.000 0.810 431 A HN 0.690 nan 8.150 nan 0.000 0.445 432 E N -0.484 119.697 120.200 -0.031 0.000 2.028 432 E HA 0.043 4.418 4.350 0.042 0.000 0.191 432 E C 2.293 178.868 176.600 -0.043 0.000 0.988 432 E CA 1.913 58.299 56.400 -0.024 0.000 0.799 432 E CB -1.587 28.109 29.700 -0.007 0.000 0.755 432 E HN 1.143 nan 8.360 nan 0.000 0.447 433 V N 1.399 121.265 119.914 -0.080 0.000 2.407 433 V HA -0.039 4.106 4.120 0.042 0.000 0.248 433 V C 2.381 178.393 176.094 -0.137 0.000 1.055 433 V CA 3.464 65.698 62.300 -0.110 0.000 1.049 433 V CB -1.556 30.183 31.823 -0.141 0.000 0.662 433 V HN 0.624 nan 8.190 nan 0.000 0.455 434 D N -0.994 119.300 120.400 -0.176 0.000 2.117 434 D HA -0.163 4.502 4.640 0.042 0.000 0.198 434 D C 2.004 178.352 176.300 0.079 0.000 0.982 434 D CA 2.824 56.824 54.000 -0.001 0.000 0.828 434 D CB -0.906 39.868 40.800 -0.044 0.000 0.967 434 D HN 0.960 nan 8.370 nan 0.000 0.464 435 H N -1.011 118.070 119.070 0.018 0.000 2.321 435 H HA 0.197 4.778 4.556 0.042 0.000 0.300 435 H C 2.733 178.071 175.328 0.017 0.000 1.087 435 H CA 3.175 59.239 56.048 0.026 0.000 1.319 435 H CB -0.989 28.778 29.762 0.009 0.000 1.379 435 H HN 0.835 nan 8.280 nan 0.000 0.501 436 I N 0.202 120.770 120.570 -0.004 0.000 2.567 436 I HA 0.132 4.327 4.170 0.042 0.000 0.257 436 I C 2.640 178.740 176.117 -0.028 0.000 1.184 436 I CA 1.948 63.241 61.300 -0.013 0.000 1.451 436 I CB -1.088 36.903 38.000 -0.016 0.000 1.089 436 I HN 0.589 nan 8.210 nan 0.000 0.441 437 L N -0.146 121.053 121.223 -0.041 0.000 2.307 437 L HA -0.003 4.362 4.340 0.042 0.000 0.211 437 L C 3.068 179.895 176.870 -0.073 0.000 1.099 437 L CA 1.351 56.120 54.840 -0.118 0.000 0.816 437 L CB -0.239 41.661 42.059 -0.263 0.000 0.952 437 L HN 0.570 nan 8.230 nan 0.000 0.455 438 Q N -1.138 118.687 119.800 0.041 0.000 2.472 438 Q HA -0.070 4.295 4.340 0.042 0.000 0.208 438 Q C 2.052 178.072 176.000 0.033 0.000 0.958 438 Q CA 1.353 57.205 55.803 0.082 0.000 0.932 438 Q CB -0.735 28.072 28.738 0.115 0.000 1.007 438 Q HN 0.579 nan 8.270 nan 0.000 0.508 439 S N 0.132 115.837 115.700 0.009 0.000 2.348 439 S HA -0.069 4.426 4.470 0.042 0.000 0.221 439 S C 2.380 176.979 174.600 -0.003 0.000 1.033 439 S CA 1.572 59.774 58.200 0.003 0.000 1.010 439 S CB -0.541 62.657 63.200 -0.004 0.000 0.891 439 S HN 0.935 nan 8.310 nan 0.000 0.442 440 V N 1.448 121.352 119.914 -0.017 0.000 2.548 440 V HA -0.080 4.065 4.120 0.042 0.000 0.249 440 V C 1.987 178.073 176.094 -0.012 0.000 1.055 440 V CA 2.696 64.984 62.300 -0.019 0.000 1.065 440 V CB -1.606 30.195 31.823 -0.035 0.000 0.681 440 V HN 0.555 nan 8.190 nan 0.000 0.462 441 D N -1.489 118.908 120.400 -0.006 0.000 2.120 441 D HA 0.343 5.008 4.640 0.042 0.000 0.202 441 D C 1.451 177.767 176.300 0.028 0.000 0.972 441 D CA 2.024 56.036 54.000 0.020 0.000 0.837 441 D CB -0.525 40.316 40.800 0.068 0.000 0.989 441 D HN 2.044 nan 8.370 nan 0.000 0.469 445 N N -0.555 118.165 118.700 0.033 0.000 2.482 445 N HA 0.249 5.014 4.740 0.042 0.000 0.179 445 N C 1.563 177.113 175.510 0.067 0.000 1.039 445 N CA 2.051 55.129 53.050 0.046 0.000 0.884 445 N CB 1.181 39.697 38.487 0.049 0.000 1.113 445 N HN 1.148 nan 8.380 nan 0.000 0.440 446 G N -0.200 108.641 108.800 0.069 0.000 2.225 446 G HA2 -0.292 3.694 3.960 0.042 0.000 0.254 446 G HA3 -0.292 3.694 3.960 0.042 0.000 0.254 446 G C -0.329 174.663 174.900 0.154 0.000 0.988 446 G CA 0.448 45.597 45.100 0.082 0.000 0.625 446 G HN 0.426 nan 8.290 nan 0.000 0.527 447 Y N 1.271 121.560 120.300 -0.018 0.000 2.445 447 Y HA 0.598 5.173 4.550 0.042 0.000 0.332 447 Y C -0.106 175.779 175.900 -0.026 0.000 1.037 447 Y CA -1.809 56.275 58.100 -0.027 0.000 1.296 447 Y CB 0.263 38.709 38.460 -0.023 0.000 1.099 447 Y HN 0.521 nan 8.280 nan 0.000 0.496 448 I N 0.327 120.765 120.570 -0.220 0.000 2.750 448 I HA 0.537 4.732 4.170 0.042 0.000 0.308 448 I C -0.175 175.775 176.117 -0.279 0.000 1.016 448 I CA -1.038 60.149 61.300 -0.188 0.000 1.098 448 I CB 1.292 39.257 38.000 -0.057 0.000 1.279 448 I HN 0.265 nan 8.210 nan 0.000 0.454 449 E N 3.222 123.293 120.200 -0.215 0.000 2.383 449 E HA -0.054 4.321 4.350 0.042 0.000 0.257 449 E C 0.064 176.553 176.600 -0.184 0.000 1.079 449 E CA 0.254 56.501 56.400 -0.255 0.000 0.934 449 E CB 0.343 29.922 29.700 -0.201 0.000 0.978 449 E HN 0.813 nan 8.360 nan 0.000 0.462 450 Y N 2.486 122.677 120.300 -0.182 0.000 2.403 450 Y HA -0.208 4.367 4.550 0.042 0.000 0.291 450 Y C 2.013 177.960 175.900 0.078 0.000 1.143 450 Y CA 1.079 59.065 58.100 -0.189 0.000 1.257 450 Y CB -0.671 37.508 38.460 -0.469 0.000 0.984 450 Y HN 0.386 nan 8.280 nan 0.000 0.550 451 S N 0.132 115.781 115.700 -0.085 0.000 2.382 451 S HA -0.231 4.264 4.470 0.042 0.000 0.228 451 S C 1.687 176.352 174.600 0.108 0.000 1.027 451 S CA 1.250 59.487 58.200 0.061 0.000 0.991 451 S CB -0.637 62.497 63.200 -0.110 0.000 0.823 451 S HN 0.690 nan 8.310 nan 0.000 0.469 452 E N 0.318 120.549 120.200 0.052 0.000 2.077 452 E HA -0.088 4.287 4.350 0.042 0.000 0.193 452 E C 1.750 178.427 176.600 0.129 0.000 0.989 452 E CA 1.308 57.745 56.400 0.062 0.000 0.800 452 E CB -0.341 29.371 29.700 0.020 0.000 0.746 452 E HN 0.668 nan 8.360 nan 0.000 0.452 453 F N 1.180 121.164 119.950 0.056 0.000 2.126 453 F HA -0.267 4.285 4.527 0.042 0.000 0.299 453 F C 2.135 178.044 175.800 0.181 0.000 1.096 453 F CA 1.119 59.184 58.000 0.107 0.000 1.255 453 F CB -0.088 38.970 39.000 0.097 0.000 0.997 453 F HN -0.184 nan 8.300 nan 0.000 0.479 454 V N 0.415 120.623 119.914 0.491 0.000 2.255 454 V HA -0.365 3.780 4.120 0.042 0.000 0.247 454 V C 2.664 178.843 176.094 0.140 0.000 1.051 454 V CA 2.513 65.031 62.300 0.363 0.000 1.018 454 V CB -1.308 30.726 31.823 0.352 0.000 0.641 454 V HN 0.653 nan 8.190 nan 0.000 0.445 455 T N -1.643 112.968 114.554 0.096 0.000 2.674 455 T HA -0.179 4.196 4.350 0.042 0.000 0.265 455 T C 1.820 176.516 174.700 -0.006 0.000 1.039 455 T CA 1.900 64.022 62.100 0.036 0.000 1.150 455 T CB -0.761 68.122 68.868 0.026 0.000 0.864 455 T HN 0.208 nan 8.240 nan 0.000 0.427 456 V N 1.028 120.919 119.914 -0.038 0.000 2.392 456 V HA -0.169 3.976 4.120 0.042 0.000 0.249 456 V C 3.135 179.155 176.094 -0.124 0.000 1.059 456 V CA 1.553 63.802 62.300 -0.086 0.000 1.051 456 V CB -1.144 30.609 31.823 -0.117 0.000 0.658 456 V HN 0.835 nan 8.190 nan 0.000 0.455 457 C N -0.082 119.112 119.300 -0.176 0.000 2.446 457 C HA -0.142 4.343 4.460 0.042 0.000 0.277 457 C C 2.706 177.675 174.990 -0.035 0.000 1.275 457 C CA 1.101 60.029 59.018 -0.152 0.000 1.727 457 C CB -0.703 26.957 27.740 -0.133 0.000 2.010 457 C HN 0.522 nan 8.230 nan 0.000 0.486 458 M N 0.108 119.701 119.600 -0.011 0.000 2.435 458 M HA 0.039 4.544 4.480 0.042 0.000 0.265 458 M C 1.523 177.819 176.300 -0.008 0.000 1.104 458 M CA 1.099 56.399 55.300 0.000 0.000 1.140 458 M CB -1.321 31.283 32.600 0.007 0.000 1.372 458 M HN 0.327 nan 8.290 nan 0.000 0.456 459 D N 1.194 121.588 120.400 -0.011 0.000 2.178 459 D HA -0.105 4.560 4.640 0.042 0.000 0.201 459 D C 1.929 178.229 176.300 -0.000 0.000 0.980 459 D CA 1.051 55.048 54.000 -0.005 0.000 0.842 459 D CB -0.061 40.734 40.800 -0.007 0.000 0.948 459 D HN 0.328 nan 8.370 nan 0.000 0.472 460 K N 0.245 120.639 120.400 -0.010 0.000 2.217 460 K HA -0.051 4.294 4.320 0.042 0.000 0.202 460 K C 2.015 178.622 176.600 0.012 0.000 1.051 460 K CA 0.557 56.843 56.287 -0.002 0.000 0.952 460 K CB 0.107 32.597 32.500 -0.017 0.000 0.736 460 K HN 0.199 nan 8.250 nan 0.000 0.453 461 Q N 0.698 120.503 119.800 0.008 0.000 2.083 461 Q HA -0.051 4.314 4.340 0.042 0.000 0.198 461 Q C 2.296 178.300 176.000 0.007 0.000 0.969 461 Q CA 1.064 56.872 55.803 0.009 0.000 0.838 461 Q CB -0.119 28.619 28.738 0.000 0.000 0.900 461 Q HN 0.326 nan 8.270 nan 0.000 0.436 462 L N 0.211 121.434 121.223 0.000 0.000 2.056 462 L HA -0.163 4.202 4.340 0.042 0.000 0.207 462 L C 2.912 179.831 176.870 0.081 0.000 1.078 462 L CA 1.111 55.957 54.840 0.010 0.000 0.749 462 L CB -1.099 40.959 42.059 -0.001 0.000 0.901 462 L HN 0.182 nan 8.230 nan 0.000 0.433 463 L N -1.084 120.178 121.223 0.065 0.000 2.141 463 L HA -0.109 4.256 4.340 0.042 0.000 0.209 463 L C 2.408 179.332 176.870 0.090 0.000 1.094 463 L CA 1.953 56.840 54.840 0.079 0.000 0.763 463 L CB -1.305 40.783 42.059 0.050 0.000 0.908 463 L HN 0.290 nan 8.230 nan 0.000 0.437 464 L N -1.136 120.132 121.223 0.075 0.000 2.156 464 L HA -0.098 4.267 4.340 0.042 0.000 0.208 464 L C 2.928 179.866 176.870 0.114 0.000 1.095 464 L CA 1.644 56.530 54.840 0.077 0.000 0.770 464 L CB -0.137 41.955 42.059 0.055 0.000 0.914 464 L HN 0.414 nan 8.230 nan 0.000 0.439 465 S N -0.604 115.180 115.700 0.140 0.000 2.368 465 S HA -0.158 4.337 4.470 0.042 0.000 0.225 465 S C 1.998 176.824 174.600 0.377 0.000 1.030 465 S CA 1.166 59.506 58.200 0.234 0.000 0.999 465 S CB -0.195 63.091 63.200 0.143 0.000 0.844 465 S HN 0.401 nan 8.310 nan 0.000 0.459 466 R N 1.304 122.015 120.500 0.352 0.000 2.083 466 R HA -0.157 4.208 4.340 0.042 0.000 0.237 466 R C 2.382 178.815 176.300 0.221 0.000 1.137 466 R CA 1.695 57.960 56.100 0.274 0.000 0.951 466 R CB -0.454 29.988 30.300 0.237 0.000 0.851 466 R HN 0.679 nan 8.270 nan 0.000 0.434 467 E N 0.741 121.032 120.200 0.152 0.000 2.409 467 E HA -0.182 4.193 4.350 0.042 0.000 0.198 467 E C 1.647 178.297 176.600 0.082 0.000 1.024 467 E CA 0.938 57.389 56.400 0.085 0.000 0.861 467 E CB 0.007 29.743 29.700 0.060 0.000 0.788 467 E HN 0.296 nan 8.360 nan 0.000 0.521 468 R N -0.168 120.405 120.500 0.123 0.000 2.128 468 R HA 0.114 4.479 4.340 0.042 0.000 0.211 468 R C 2.285 178.667 176.300 0.136 0.000 1.067 468 R CA 0.560 56.730 56.100 0.116 0.000 1.010 468 R CB -0.200 30.173 30.300 0.122 0.000 0.922 468 R HN 0.141 nan 8.270 nan 0.000 0.457 469 L N 0.980 122.308 121.223 0.175 0.000 2.056 469 L HA -0.079 4.286 4.340 0.042 0.000 0.207 469 L C 1.943 178.974 176.870 0.269 0.000 1.078 469 L CA 1.362 56.320 54.840 0.197 0.000 0.749 469 L CB -0.380 41.709 42.059 0.050 0.000 0.901 469 L HN 0.121 nan 8.230 nan 0.000 0.433 470 L N 0.137 121.456 121.223 0.159 0.000 2.012 470 L HA -0.177 4.188 4.340 0.042 0.000 0.210 470 L C 2.556 179.411 176.870 -0.024 0.000 1.073 470 L CA 2.184 56.901 54.840 -0.205 0.000 0.748 470 L CB -1.146 40.667 42.059 -0.409 0.000 0.891 470 L HN 0.310 nan 8.230 nan 0.000 0.431 471 A N -0.591 122.246 122.820 0.029 0.000 1.917 471 A HA -0.183 4.162 4.320 0.042 0.000 0.219 471 A C 2.434 180.071 177.584 0.088 0.000 1.182 471 A CA 2.164 54.230 52.037 0.047 0.000 0.633 471 A CB -1.225 17.803 19.000 0.047 0.000 0.819 471 A HN 0.610 nan 8.150 nan 0.000 0.448 472 A N -1.760 121.135 122.820 0.125 0.000 1.929 472 A HA 0.044 4.389 4.320 0.042 0.000 0.216 472 A C 2.031 179.723 177.584 0.181 0.000 1.176 472 A CA 1.352 53.469 52.037 0.133 0.000 0.628 472 A CB -0.637 18.437 19.000 0.123 0.000 0.816 472 A HN 0.622 nan 8.150 nan 0.000 0.444 473 F N 0.678 120.675 119.950 0.079 0.000 2.134 473 F HA -0.210 4.348 4.527 0.050 0.000 0.299 473 F C 2.484 178.343 175.800 0.099 0.000 1.097 473 F CA 2.200 60.264 58.000 0.107 0.000 1.264 473 F CB -0.165 38.918 39.000 0.139 0.000 1.001 473 F HN 0.290 nan 8.300 nan 0.000 0.479 474 Q N -0.525 119.403 119.800 0.214 0.000 2.079 474 Q HA -0.216 4.149 4.340 0.042 0.000 0.200 474 Q C 2.232 178.250 176.000 0.030 0.000 0.974 474 Q CA 1.363 57.226 55.803 0.099 0.000 0.840 474 Q CB -0.292 28.481 28.738 0.058 0.000 0.898 474 Q HN 0.400 nan 8.270 nan 0.000 0.430 475 Q N -0.498 119.331 119.800 0.048 0.000 2.224 475 Q HA -0.117 4.248 4.340 0.042 0.000 0.203 475 Q C 1.678 177.686 176.000 0.013 0.000 0.970 475 Q CA 0.882 56.700 55.803 0.024 0.000 0.865 475 Q CB 0.027 28.789 28.738 0.040 0.000 0.922 475 Q HN 0.361 nan 8.270 nan 0.000 0.445 476 F N 1.427 121.291 119.950 -0.143 0.000 2.293 476 F HA -0.069 4.486 4.527 0.046 0.000 0.297 476 F C 0.788 176.437 175.800 -0.252 0.000 1.089 476 F CA 0.641 58.517 58.000 -0.206 0.000 1.377 476 F CB 0.142 38.975 39.000 -0.278 0.000 1.051 476 F HN -0.103 nan 8.300 nan 0.000 0.511 477 D N 0.374 120.606 120.400 -0.280 0.000 2.662 477 D HA 0.037 4.702 4.640 0.042 0.000 0.228 477 D C 1.255 177.398 176.300 -0.261 0.000 1.093 477 D CA 0.294 54.094 54.000 -0.332 0.000 1.075 477 D CB -0.021 40.654 40.800 -0.208 0.000 1.122 477 D HN 0.126 nan 8.370 nan 0.000 0.475 478 S N 1.080 116.573 115.700 -0.345 0.000 2.383 478 S HA -0.100 4.395 4.470 0.042 0.000 0.227 478 S C 0.560 175.057 174.600 -0.173 0.000 1.026 478 S CA 0.680 58.741 58.200 -0.232 0.000 0.981 478 S CB -0.183 62.866 63.200 -0.252 0.000 0.818 478 S HN 0.707 nan 8.310 nan 0.000 0.472 479 D N -0.214 120.071 120.400 -0.191 0.000 2.377 479 D HA 0.390 5.055 4.640 0.042 0.000 0.245 479 D C 0.983 177.229 176.300 -0.090 0.000 1.196 479 D CA -0.205 53.721 54.000 -0.123 0.000 0.962 479 D CB 0.210 40.941 40.800 -0.116 0.000 1.127 479 D HN 0.034 nan 8.370 nan 0.000 0.471 480 G N -1.430 107.337 108.800 -0.054 0.000 3.181 480 G HA2 -0.014 3.971 3.960 0.042 0.000 0.219 480 G HA3 -0.014 3.971 3.960 0.042 0.000 0.219 480 G C 1.154 176.050 174.900 -0.007 0.000 1.182 480 G CA 0.371 45.454 45.100 -0.029 0.000 0.791 480 G HN 0.495 nan 8.290 nan 0.000 0.537 481 S N -0.118 115.575 115.700 -0.011 0.000 2.387 481 S HA 0.202 4.697 4.470 0.042 0.000 0.226 481 S C 2.080 176.722 174.600 0.071 0.000 1.026 481 S CA 1.179 59.392 58.200 0.021 0.000 0.972 481 S CB -0.459 62.748 63.200 0.010 0.000 0.814 481 S HN 1.418 nan 8.310 nan 0.000 0.477 482 G N 0.462 109.317 108.800 0.091 0.000 2.198 482 G HA2 0.001 3.987 3.960 0.042 0.000 0.260 482 G HA3 0.001 3.987 3.960 0.042 0.000 0.260 482 G C 0.010 175.123 174.900 0.356 0.000 1.025 482 G CA 0.769 46.014 45.100 0.241 0.000 0.769 482 G HN 1.199 nan 8.290 nan 0.000 0.507 483 K N -0.892 119.641 120.400 0.221 0.000 2.435 483 K HA 0.906 5.251 4.320 0.042 0.000 0.251 483 K C -0.503 176.180 176.600 0.139 0.000 0.954 483 K CA -0.331 56.097 56.287 0.234 0.000 0.820 483 K CB 2.132 34.714 32.500 0.138 0.000 1.292 483 K HN 1.300 nan 8.250 nan 0.000 0.436 484 I N 1.804 122.456 120.570 0.136 0.000 2.433 484 I HA 0.491 4.686 4.170 0.042 0.000 0.292 484 I C 0.628 176.774 176.117 0.049 0.000 1.001 484 I CA -0.313 61.013 61.300 0.044 0.000 1.119 484 I CB 2.026 39.921 38.000 -0.175 0.000 1.289 484 I HN 0.928 nan 8.210 nan 0.000 0.438 485 T N 1.949 116.539 114.554 0.059 0.000 2.828 485 T HA 0.232 4.607 4.350 0.042 0.000 0.290 485 T C 0.931 175.667 174.700 0.061 0.000 1.019 485 T CA -0.402 61.733 62.100 0.057 0.000 1.031 485 T CB 0.776 69.674 68.868 0.051 0.000 1.001 485 T HN 0.717 nan 8.240 nan 0.000 0.531 486 N N 0.313 119.054 118.700 0.068 0.000 2.223 486 N HA -0.130 4.635 4.740 0.042 0.000 0.185 486 N C 1.801 177.361 175.510 0.082 0.000 1.016 486 N CA 1.129 54.228 53.050 0.082 0.000 0.863 486 N CB 0.026 38.555 38.487 0.070 0.000 0.983 486 N HN 0.712 nan 8.380 nan 0.000 0.429 487 E N 1.209 121.449 120.200 0.067 0.000 2.028 487 E HA -0.131 4.244 4.350 0.042 0.000 0.190 487 E C 1.678 178.320 176.600 0.070 0.000 0.984 487 E CA 0.845 57.284 56.400 0.066 0.000 0.800 487 E CB 0.022 29.755 29.700 0.054 0.000 0.758 487 E HN 0.341 nan 8.360 nan 0.000 0.448 488 E N 0.767 121.010 120.200 0.072 0.000 2.118 488 E HA -0.205 4.170 4.350 0.042 0.000 0.195 488 E C 2.122 178.715 176.600 -0.010 0.000 0.992 488 E CA 0.743 57.186 56.400 0.071 0.000 0.804 488 E CB -0.083 29.713 29.700 0.161 0.000 0.741 488 E HN 0.155 nan 8.360 nan 0.000 0.458 489 L N 0.136 121.365 121.223 0.010 0.000 2.217 489 L HA -0.031 4.334 4.340 0.042 0.000 0.211 489 L C 2.133 179.100 176.870 0.162 0.000 1.107 489 L CA 1.181 56.050 54.840 0.047 0.000 0.783 489 L CB -0.143 42.007 42.059 0.152 0.000 0.919 489 L HN 0.133 nan 8.230 nan 0.000 0.442 490 G N -0.791 108.093 108.800 0.140 0.000 2.394 490 G HA2 -0.181 3.804 3.960 0.042 0.000 0.215 490 G HA3 -0.181 3.804 3.960 0.042 0.000 0.215 490 G C 1.517 176.488 174.900 0.117 0.000 1.165 490 G CA 0.103 45.294 45.100 0.152 0.000 0.784 490 G HN 0.205 nan 8.290 nan 0.000 0.535 491 R N 0.016 120.561 120.500 0.075 0.000 2.120 491 R HA 0.039 4.405 4.340 0.042 0.000 0.234 491 R C 2.430 178.745 176.300 0.025 0.000 1.123 491 R CA 0.671 56.809 56.100 0.063 0.000 0.975 491 R CB -1.023 29.317 30.300 0.067 0.000 0.866 491 R HN 0.473 nan 8.270 nan 0.000 0.446 492 L N -0.411 120.785 121.223 -0.045 0.000 2.034 492 L HA -0.030 4.335 4.340 0.042 0.000 0.203 492 L C 1.877 178.656 176.870 -0.151 0.000 1.074 492 L CA 1.328 56.067 54.840 -0.168 0.000 0.748 492 L CB -0.223 41.630 42.059 -0.344 0.000 0.905 492 L HN -0.089 nan 8.230 nan 0.000 0.439 493 F N 0.069 120.057 119.950 0.063 0.000 2.407 493 F HA 0.052 4.606 4.527 0.044 0.000 0.299 493 F C 2.358 178.185 175.800 0.044 0.000 1.097 493 F CA 0.938 58.974 58.000 0.059 0.000 1.422 493 F CB -0.983 38.054 39.000 0.063 0.000 1.067 493 F HN 0.144 nan 8.300 nan 0.000 0.539 494 G N -0.472 108.445 108.800 0.196 0.000 2.572 494 G HA2 0.043 4.028 3.960 0.042 0.000 0.216 494 G HA3 0.043 4.028 3.960 0.042 0.000 0.216 494 G C 1.318 176.272 174.900 0.090 0.000 1.133 494 G CA 0.930 46.107 45.100 0.128 0.000 0.791 494 G HN 0.372 nan 8.290 nan 0.000 0.538 495 V N -0.818 119.142 119.914 0.076 0.000 3.319 495 V HA 0.432 4.577 4.120 0.042 0.000 0.317 495 V C 1.748 177.868 176.094 0.044 0.000 1.411 495 V CA 1.433 63.763 62.300 0.049 0.000 1.112 495 V CB 0.408 32.259 31.823 0.047 0.000 1.031 495 V HN 0.171 nan 8.190 nan 0.000 0.448 496 T N -0.618 113.981 114.554 0.075 0.000 3.151 496 T HA 0.556 4.931 4.350 0.042 0.000 0.239 496 T C 0.828 175.590 174.700 0.104 0.000 0.979 496 T CA 1.513 63.664 62.100 0.084 0.000 1.194 496 T CB 0.462 69.382 68.868 0.088 0.000 0.982 496 T HN 0.933 nan 8.240 nan 0.000 0.428 517 E N -0.442 119.792 120.200 0.057 0.000 2.412 517 E HA 0.672 5.047 4.350 0.042 0.000 0.279 517 E C -1.793 174.856 176.600 0.081 0.000 0.984 517 E CA -0.674 55.766 56.400 0.067 0.000 0.788 517 E CB 3.230 32.965 29.700 0.059 0.000 1.277 517 E HN 0.004 nan 8.360 nan 0.000 0.455 518 V N 3.243 123.218 119.914 0.101 0.000 2.777 518 V HA 0.199 4.344 4.120 0.042 0.000 0.306 518 V C -0.786 175.408 176.094 0.165 0.000 1.112 518 V CA -0.777 61.597 62.300 0.124 0.000 0.917 518 V CB 1.982 33.892 31.823 0.144 0.000 1.018 518 V HN 0.787 nan 8.190 nan 0.000 0.426 519 D N 2.847 123.340 120.400 0.156 0.000 2.433 519 D HA 0.078 4.743 4.640 0.042 0.000 0.255 519 D C 1.175 177.562 176.300 0.145 0.000 1.226 519 D CA -0.444 53.672 54.000 0.193 0.000 1.015 519 D CB 1.060 41.943 40.800 0.139 0.000 1.091 519 D HN 0.327 nan 8.370 nan 0.000 0.527 520 F N 0.713 120.553 119.950 -0.182 0.000 2.126 520 F HA -0.136 4.415 4.527 0.040 0.000 0.299 520 F C 2.741 178.432 175.800 -0.182 0.000 1.096 520 F CA 2.987 60.685 58.000 -0.503 0.000 1.255 520 F CB -0.681 37.784 39.000 -0.891 0.000 0.997 520 F HN 0.591 nan 8.300 nan 0.000 0.479 521 E N 0.584 120.737 120.200 -0.078 0.000 2.058 521 E HA -0.201 4.174 4.350 0.042 0.000 0.194 521 E C 1.991 178.513 176.600 -0.129 0.000 0.997 521 E CA 1.977 58.307 56.400 -0.116 0.000 0.801 521 E CB -1.664 28.037 29.700 0.001 0.000 0.746 521 E HN 0.640 nan 8.360 nan 0.000 0.450 522 E N -0.397 119.782 120.200 -0.035 0.000 2.106 522 E HA -0.013 4.362 4.350 0.042 0.000 0.192 522 E C 1.892 178.509 176.600 0.027 0.000 0.984 522 E CA 1.179 57.584 56.400 0.008 0.000 0.806 522 E CB -0.803 28.933 29.700 0.060 0.000 0.750 522 E HN 0.621 nan 8.360 nan 0.000 0.458 523 F N 1.129 120.975 119.950 -0.173 0.000 2.102 523 F HA -0.136 4.419 4.527 0.046 0.000 0.298 523 F C 2.424 178.058 175.800 -0.277 0.000 1.105 523 F CA 1.695 59.586 58.000 -0.181 0.000 1.239 523 F CB -0.518 38.362 39.000 -0.201 0.000 0.991 523 F HN 0.093 nan 8.300 nan 0.000 0.474 524 V N 0.537 120.075 119.914 -0.627 0.000 2.295 524 V HA -0.298 3.847 4.120 0.042 0.000 0.246 524 V C 2.330 178.250 176.094 -0.291 0.000 1.049 524 V CA 2.305 64.197 62.300 -0.681 0.000 1.024 524 V CB -0.733 30.663 31.823 -0.710 0.000 0.648 524 V HN 0.339 nan 8.190 nan 0.000 0.447 525 E N -0.651 119.438 120.200 -0.185 0.000 2.153 525 E HA -0.243 4.132 4.350 0.042 0.000 0.194 525 E C 2.153 178.721 176.600 -0.052 0.000 0.988 525 E CA 1.363 57.715 56.400 -0.079 0.000 0.811 525 E CB -0.181 29.488 29.700 -0.051 0.000 0.746 525 E HN 0.532 nan 8.360 nan 0.000 0.466 526 M N -0.073 119.495 119.600 -0.054 0.000 2.229 526 M HA -0.134 4.371 4.480 0.042 0.000 0.264 526 M C 2.013 178.307 176.300 -0.009 0.000 1.063 526 M CA 1.278 56.574 55.300 -0.006 0.000 1.114 526 M CB 0.148 32.804 32.600 0.093 0.000 1.387 526 M HN 0.150 nan 8.290 nan 0.000 0.420 527 M N -0.666 118.906 119.600 -0.046 0.000 2.357 527 M HA -0.134 4.371 4.480 0.042 0.000 0.266 527 M C 2.154 178.500 176.300 0.077 0.000 1.095 527 M CA 1.063 56.389 55.300 0.043 0.000 1.156 527 M CB -0.248 32.339 32.600 -0.022 0.000 1.365 527 M HN 0.369 nan 8.290 nan 0.000 0.447 528 Q N 0.147 119.993 119.800 0.078 0.000 2.172 528 Q HA -0.118 4.247 4.340 0.042 0.000 0.200 528 Q C 1.321 177.322 176.000 0.002 0.000 0.964 528 Q CA 0.906 56.738 55.803 0.049 0.000 0.855 528 Q CB -0.172 28.602 28.738 0.061 0.000 0.918 528 Q HN 0.233 nan 8.270 nan 0.000 0.444 529 K N 0.457 120.853 120.400 -0.006 0.000 2.305 529 K HA 0.071 4.416 4.320 0.042 0.000 0.199 529 K C 2.244 178.829 176.600 -0.026 0.000 1.047 529 K CA 1.043 57.319 56.287 -0.018 0.000 0.976 529 K CB -0.587 31.900 32.500 -0.021 0.000 0.765 529 K HN 0.429 nan 8.250 nan 0.000 0.474 530 I N 0.014 120.568 120.570 -0.027 0.000 2.546 530 I HA -0.151 4.044 4.170 0.042 0.000 0.255 530 I C 2.372 178.476 176.117 -0.021 0.000 1.163 530 I CA 1.256 62.533 61.300 -0.039 0.000 1.457 530 I CB -1.487 36.482 38.000 -0.051 0.000 1.092 530 I HN 0.189 nan 8.210 nan 0.000 0.434 531 C N 0.556 119.849 119.300 -0.013 0.000 2.522 531 C HA 0.007 4.492 4.460 0.042 0.000 0.271 531 C C 2.155 177.130 174.990 -0.024 0.000 1.425 531 C CA 0.915 59.921 59.018 -0.022 0.000 1.751 531 C CB -1.339 26.377 27.740 -0.041 0.000 1.775 531 C HN 0.739 nan 8.230 nan 0.000 0.557 532 D N 0.480 120.866 120.400 -0.023 0.000 2.431 532 D HA 0.160 4.825 4.640 0.042 0.000 0.235 532 D C 1.354 177.642 176.300 -0.020 0.000 0.980 532 D CA 0.714 54.701 54.000 -0.021 0.000 0.912 532 D CB -0.564 40.224 40.800 -0.020 0.000 1.056 532 D HN 0.373 nan 8.370 nan 0.000 0.494 533 V N 0.000 119.899 119.914 -0.024 0.000 2.409 533 V HA 0.000 4.145 4.120 0.042 0.000 0.244 533 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 533 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 533 V HN 0.000 nan 8.190 nan 0.000 0.556